From 2b05e2fd1123289bb1d674ebadc329d8e255e38a Mon Sep 17 00:00:00 2001
From: lbluque <lbluque@users.noreply.github.com>
Date: Wed, 10 Apr 2024 00:19:48 +0000
Subject: [PATCH] deploy: 80cf3097ff0c864e90b10c360448d82f2b3bc89a

---
 .../embedding-monkeypatch.py                  |   1 +
 .../ocpmodels/common/registry/index.rst       |   4 +-
 .../trainers/energy_trainer/index.rst         |   4 +-
 .../trainers/forces_trainer/index.rst         |   4 +-
 .../ocpmodels/trainers/base_trainer/index.rst |   2 +-
 _sources/autoapi/ocpmodels/trainers/index.rst |   6 +-
 .../ocpmodels/trainers/ocp_trainer/index.rst  |   4 +-
 _sources/core/MODELS.md                       |  31 ++---
 autoapi/index.html                            |   4 +-
 .../ocpmodels/common/data_parallel/index.html |   4 +-
 autoapi/ocpmodels/common/distutils/index.html |   4 +-
 autoapi/ocpmodels/common/flags/index.html     |   4 +-
 autoapi/ocpmodels/common/gp_utils/index.html  |   4 +-
 autoapi/ocpmodels/common/hpo_utils/index.html |   4 +-
 autoapi/ocpmodels/common/index.html           |   4 +-
 autoapi/ocpmodels/common/logger/index.html    |   4 +-
 .../common/model_registry/index.html          |   4 +-
 autoapi/ocpmodels/common/registry/index.html  |   8 +-
 .../common/relaxation/ase_utils/index.html    |   4 +-
 .../ocpmodels/common/relaxation/index.html    |   4 +-
 .../relaxation/ml_relaxation/index.html       |   4 +-
 .../common/relaxation/optimizers/index.html   |   4 +-
 .../optimizers/lbfgs_torch/index.html         |   4 +-
 .../ocpmodels/common/transforms/index.html    |   4 +-
 .../common/tutorial_utils/index.html          |   4 +-
 autoapi/ocpmodels/common/typing/index.html    |   4 +-
 autoapi/ocpmodels/common/utils/index.html     |   4 +-
 autoapi/ocpmodels/datasets/_utils/index.html  |   4 +-
 .../datasets/ase_datasets/index.html          |   4 +-
 .../embeddings/atomic_radii/index.html        |   4 +-
 .../continuous_embeddings/index.html          |   4 +-
 .../ocpmodels/datasets/embeddings/index.html  |   4 +-
 .../embeddings/khot_embeddings/index.html     |   4 +-
 .../qmof_khot_embeddings/index.html           |   4 +-
 autoapi/ocpmodels/datasets/index.html         |   4 +-
 .../datasets/lmdb_database/index.html         |   4 +-
 .../datasets/lmdb_dataset/index.html          |   4 +-
 .../datasets/oc22_lmdb_dataset/index.html     |   4 +-
 .../target_metadata_guesser/index.html        |   4 +-
 autoapi/ocpmodels/index.html                  |   4 +-
 autoapi/ocpmodels/models/base/index.html      |   4 +-
 .../models/dimenet_plus_plus/index.html       |   4 +-
 .../equiformer_v2/activation/index.html       |   4 +-
 .../models/equiformer_v2/drop/index.html      |   4 +-
 .../equiformer_v2/edge_rot_mat/index.html     |   4 +-
 .../equiformer_v2_oc20/index.html             |   4 +-
 .../equiformer_v2/gaussian_rbf/index.html     |   4 +-
 .../ocpmodels/models/equiformer_v2/index.html |   4 +-
 .../equiformer_v2/input_block/index.html      |   4 +-
 .../equiformer_v2/layer_norm/index.html       |   4 +-
 .../equiformer_v2/module_list/index.html      |   4 +-
 .../equiformer_v2/radial_function/index.html  |   4 +-
 .../models/equiformer_v2/so2_ops/index.html   |   4 +-
 .../models/equiformer_v2/so3/index.html       |   4 +-
 .../trainers/energy_trainer/index.html        |   8 +-
 .../trainers/forces_trainer/index.html        |   8 +-
 .../models/equiformer_v2/trainers/index.html  |   4 +-
 .../trainers/lr_scheduler/index.html          |   4 +-
 .../transformer_block/index.html              |   4 +-
 .../models/equiformer_v2/wigner/index.html    |   4 +-
 autoapi/ocpmodels/models/escn/escn/index.html |   4 +-
 autoapi/ocpmodels/models/escn/index.html      |   4 +-
 autoapi/ocpmodels/models/escn/so3/index.html  |   4 +-
 .../ocpmodels/models/gemnet/gemnet/index.html |   4 +-
 autoapi/ocpmodels/models/gemnet/index.html    |   4 +-
 .../models/gemnet/initializers/index.html     |   4 +-
 .../layers/atom_update_block/index.html       |   4 +-
 .../gemnet/layers/base_layers/index.html      |   4 +-
 .../gemnet/layers/basis_utils/index.html      |   4 +-
 .../models/gemnet/layers/efficient/index.html |   4 +-
 .../gemnet/layers/embedding_block/index.html  |   4 +-
 .../ocpmodels/models/gemnet/layers/index.html |   4 +-
 .../layers/interaction_block/index.html       |   4 +-
 .../gemnet/layers/radial_basis/index.html     |   4 +-
 .../gemnet/layers/spherical_basis/index.html  |   4 +-
 .../ocpmodels/models/gemnet/utils/index.html  |   4 +-
 .../models/gemnet_gp/gemnet/index.html        |   4 +-
 autoapi/ocpmodels/models/gemnet_gp/index.html |   4 +-
 .../models/gemnet_gp/initializers/index.html  |   4 +-
 .../layers/atom_update_block/index.html       |   4 +-
 .../gemnet_gp/layers/base_layers/index.html   |   4 +-
 .../gemnet_gp/layers/basis_utils/index.html   |   4 +-
 .../gemnet_gp/layers/efficient/index.html     |   4 +-
 .../layers/embedding_block/index.html         |   4 +-
 .../models/gemnet_gp/layers/index.html        |   4 +-
 .../layers/interaction_block/index.html       |   4 +-
 .../gemnet_gp/layers/radial_basis/index.html  |   4 +-
 .../layers/spherical_basis/index.html         |   4 +-
 .../models/gemnet_gp/utils/index.html         |   4 +-
 .../models/gemnet_oc/gemnet_oc/index.html     |   4 +-
 autoapi/ocpmodels/models/gemnet_oc/index.html |   4 +-
 .../models/gemnet_oc/initializers/index.html  |   4 +-
 .../gemnet_oc/interaction_indices/index.html  |   4 +-
 .../layers/atom_update_block/index.html       |   4 +-
 .../gemnet_oc/layers/base_layers/index.html   |   4 +-
 .../gemnet_oc/layers/basis_utils/index.html   |   4 +-
 .../gemnet_oc/layers/efficient/index.html     |   4 +-
 .../layers/embedding_block/index.html         |   4 +-
 .../gemnet_oc/layers/force_scaler/index.html  |   4 +-
 .../models/gemnet_oc/layers/index.html        |   4 +-
 .../layers/interaction_block/index.html       |   4 +-
 .../gemnet_oc/layers/radial_basis/index.html  |   4 +-
 .../layers/spherical_basis/index.html         |   4 +-
 .../models/gemnet_oc/utils/index.html         |   4 +-
 autoapi/ocpmodels/models/index.html           |   4 +-
 autoapi/ocpmodels/models/painn/index.html     |   4 +-
 .../ocpmodels/models/painn/painn/index.html   |   4 +-
 .../ocpmodels/models/painn/utils/index.html   |   4 +-
 autoapi/ocpmodels/models/schnet/index.html    |   4 +-
 autoapi/ocpmodels/models/scn/index.html       |   4 +-
 .../ocpmodels/models/scn/sampling/index.html  |   4 +-
 autoapi/ocpmodels/models/scn/scn/index.html   |   4 +-
 .../ocpmodels/models/scn/smearing/index.html  |   4 +-
 .../models/scn/spherical_harmonics/index.html |   4 +-
 .../models/utils/activations/index.html       |   4 +-
 .../ocpmodels/models/utils/basis/index.html   |   4 +-
 autoapi/ocpmodels/models/utils/index.html     |   4 +-
 .../ocpmodels/modules/evaluator/index.html    |   4 +-
 .../exponential_moving_average/index.html     |   4 +-
 autoapi/ocpmodels/modules/index.html          |   4 +-
 autoapi/ocpmodels/modules/loss/index.html     |   4 +-
 .../ocpmodels/modules/normalizer/index.html   |   4 +-
 .../modules/scaling/compat/index.html         |   4 +-
 .../ocpmodels/modules/scaling/fit/index.html  |   4 +-
 autoapi/ocpmodels/modules/scaling/index.html  |   4 +-
 .../modules/scaling/scale_factor/index.html   |   4 +-
 .../ocpmodels/modules/scaling/util/index.html |   4 +-
 .../ocpmodels/modules/scheduler/index.html    |   4 +-
 .../ocpmodels/modules/transforms/index.html   |   4 +-
 .../preprocessing/atoms_to_graphs/index.html  |   4 +-
 autoapi/ocpmodels/preprocessing/index.html    |   4 +-
 autoapi/ocpmodels/tasks/index.html            |   4 +-
 autoapi/ocpmodels/tasks/task/index.html       |   4 +-
 .../trainers/base_trainer/index.html          |   6 +-
 autoapi/ocpmodels/trainers/index.html         |  10 +-
 .../ocpmodels/trainers/ocp_trainer/index.html |   8 +-
 core/FAQ.html                                 |   4 +-
 core/INSTALL.html                             |   4 +-
 core/LICENSE.html                             |   4 +-
 core/MODELS.html                              | 106 +++++++-----------
 core/TRAIN.html                               |   8 +-
 core/datasets/oc20.html                       |   4 +-
 core/datasets/oc22.html                       |   4 +-
 core/datasets/odac.html                       |   8 +-
 execution_time.html                           |   4 +-
 genindex.html                                 |   4 +-
 index.html                                    |   4 +-
 legacy_tutorials/OCP_Tutorial.html            |   4 +-
 legacy_tutorials/data_preprocessing.html      |   4 +-
 legacy_tutorials/data_visualization.html      |   4 +-
 legacy_tutorials/legacy_tutorials.html        |   4 +-
 legacy_tutorials/lmdb_dataset_creation.html   |   4 +-
 objects.inv                                   | Bin 11953 -> 11958 bytes
 py-modindex.html                              |   4 +-
 search.html                                   |   4 +-
 searchindex.js                                |   2 +-
 tutorials/NRR/NRR_example-gemnet.html         |   4 +-
 tutorials/NRR/NRR_example.html                |   4 +-
 tutorials/NRR/NRR_toc.html                    |   4 +-
 tutorials/OCP-introduction.html               |   4 +-
 tutorials/advanced/advanced_toc.html          |   4 +-
 tutorials/advanced/embeddings.html            |   4 +-
 tutorials/advanced/fine-tuning-in-python.html |   4 +-
 tutorials/advanced/fine-tuning-toc.html       |   4 +-
 tutorials/advanced/mass-inference.html        |   4 +-
 tutorials/fine-tuning/fine-tuning-oxides.html |   4 +-
 tutorials/gotchas.html                        |   4 +-
 tutorials/intro.html                          |   4 +-
 videos/intro_series.html                      |   4 +-
 videos/technical_talks.html                   |   4 +-
 170 files changed, 241 insertions(+), 591 deletions(-)

diff --git a/_downloads/f926bfac3d372dde77d6e6dc68532a9c/embedding-monkeypatch.py b/_downloads/f926bfac3d372dde77d6e6dc68532a9c/embedding-monkeypatch.py
index 6566b6b0d..a7e558de9 100644
--- a/_downloads/f926bfac3d372dde77d6e6dc68532a9c/embedding-monkeypatch.py
+++ b/_downloads/f926bfac3d372dde77d6e6dc68532a9c/embedding-monkeypatch.py
@@ -2,6 +2,7 @@
 
 import torch
 from ocpmodels.common.utils import conditional_grad, scatter_det
+from ocpmodels.models.gemnet_oc.utils import repeat_blocks
 
 
 @conditional_grad(torch.enable_grad())
diff --git a/_sources/autoapi/ocpmodels/common/registry/index.rst b/_sources/autoapi/ocpmodels/common/registry/index.rst
index 27c26c4a3..9d7d5befb 100644
--- a/_sources/autoapi/ocpmodels/common/registry/index.rst
+++ b/_sources/autoapi/ocpmodels/common/registry/index.rst
@@ -123,8 +123,8 @@ Attributes
 
           from ocpmodels.common.registry import registry
 
-          @registry.register_logger("tensorboard")
-          class WandB():
+          @registry.register_logger("wandb")
+          class WandBLogger():
               ...
 
 
diff --git a/_sources/autoapi/ocpmodels/models/equiformer_v2/trainers/energy_trainer/index.rst b/_sources/autoapi/ocpmodels/models/equiformer_v2/trainers/energy_trainer/index.rst
index 16a71bf99..efae3263f 100644
--- a/_sources/autoapi/ocpmodels/models/equiformer_v2/trainers/energy_trainer/index.rst
+++ b/_sources/autoapi/ocpmodels/models/equiformer_v2/trainers/energy_trainer/index.rst
@@ -25,7 +25,7 @@ Classes
 
 
 
-.. py:class:: EquiformerV2EnergyTrainer(task, model, outputs, dataset, optimizer, loss_fns, eval_metrics, identifier, timestamp_id=None, run_dir=None, is_debug=False, print_every=100, seed=None, logger='tensorboard', local_rank=0, amp=False, cpu=False, slurm={}, noddp=False, name='ocp')
+.. py:class:: EquiformerV2EnergyTrainer(task, model, outputs, dataset, optimizer, loss_fns, eval_metrics, identifier, timestamp_id=None, run_dir=None, is_debug=False, print_every=100, seed=None, logger='wandb', local_rank=0, amp=False, cpu=False, slurm={}, noddp=False, name='ocp')
 
 
    Bases: :py:obj:`ocpmodels.trainers.OCPTrainer`
@@ -68,7 +68,7 @@ Classes
                 (default: :obj:`None`)
    :type seed: int, optional
    :param logger: Type of logger to be used.
-                  (default: :obj:`tensorboard`)
+                  (default: :obj:`wandb`)
    :type logger: str, optional
    :param local_rank: Local rank of the process, only applicable for distributed training.
                       (default: :obj:`0`)
diff --git a/_sources/autoapi/ocpmodels/models/equiformer_v2/trainers/forces_trainer/index.rst b/_sources/autoapi/ocpmodels/models/equiformer_v2/trainers/forces_trainer/index.rst
index 03becfd3e..10976df8d 100644
--- a/_sources/autoapi/ocpmodels/models/equiformer_v2/trainers/forces_trainer/index.rst
+++ b/_sources/autoapi/ocpmodels/models/equiformer_v2/trainers/forces_trainer/index.rst
@@ -25,7 +25,7 @@ Classes
 
 
 
-.. py:class:: EquiformerV2ForcesTrainer(task, model, outputs, dataset, optimizer, loss_fns, eval_metrics, identifier, timestamp_id=None, run_dir=None, is_debug=False, print_every=100, seed=None, logger='tensorboard', local_rank=0, amp=False, cpu=False, slurm={}, noddp=False, name='ocp')
+.. py:class:: EquiformerV2ForcesTrainer(task, model, outputs, dataset, optimizer, loss_fns, eval_metrics, identifier, timestamp_id=None, run_dir=None, is_debug=False, print_every=100, seed=None, logger='wandb', local_rank=0, amp=False, cpu=False, slurm={}, noddp=False, name='ocp')
 
 
    Bases: :py:obj:`ocpmodels.trainers.OCPTrainer`
@@ -68,7 +68,7 @@ Classes
                 (default: :obj:`None`)
    :type seed: int, optional
    :param logger: Type of logger to be used.
-                  (default: :obj:`tensorboard`)
+                  (default: :obj:`wandb`)
    :type logger: str, optional
    :param local_rank: Local rank of the process, only applicable for distributed training.
                       (default: :obj:`0`)
diff --git a/_sources/autoapi/ocpmodels/trainers/base_trainer/index.rst b/_sources/autoapi/ocpmodels/trainers/base_trainer/index.rst
index d54ef2d81..6ed449b9b 100644
--- a/_sources/autoapi/ocpmodels/trainers/base_trainer/index.rst
+++ b/_sources/autoapi/ocpmodels/trainers/base_trainer/index.rst
@@ -25,7 +25,7 @@ Classes
 
 
 
-.. py:class:: BaseTrainer(task, model, outputs, dataset, optimizer, loss_fns, eval_metrics, identifier: str, timestamp_id: Optional[str] = None, run_dir: Optional[str] = None, is_debug: bool = False, print_every: int = 100, seed: Optional[int] = None, logger: str = 'tensorboard', local_rank: int = 0, amp: bool = False, cpu: bool = False, name: str = 'ocp', slurm={}, noddp: bool = False)
+.. py:class:: BaseTrainer(task, model, outputs, dataset, optimizer, loss_fns, eval_metrics, identifier: str, timestamp_id: Optional[str] = None, run_dir: Optional[str] = None, is_debug: bool = False, print_every: int = 100, seed: Optional[int] = None, logger: str = 'wandb', local_rank: int = 0, amp: bool = False, cpu: bool = False, name: str = 'ocp', slurm={}, noddp: bool = False)
 
 
    Bases: :py:obj:`abc.ABC`
diff --git a/_sources/autoapi/ocpmodels/trainers/index.rst b/_sources/autoapi/ocpmodels/trainers/index.rst
index ad07ee25a..b5be91f7b 100644
--- a/_sources/autoapi/ocpmodels/trainers/index.rst
+++ b/_sources/autoapi/ocpmodels/trainers/index.rst
@@ -28,7 +28,7 @@ Classes
 
 
 
-.. py:class:: BaseTrainer(task, model, outputs, dataset, optimizer, loss_fns, eval_metrics, identifier: str, timestamp_id: Optional[str] = None, run_dir: Optional[str] = None, is_debug: bool = False, print_every: int = 100, seed: Optional[int] = None, logger: str = 'tensorboard', local_rank: int = 0, amp: bool = False, cpu: bool = False, name: str = 'ocp', slurm={}, noddp: bool = False)
+.. py:class:: BaseTrainer(task, model, outputs, dataset, optimizer, loss_fns, eval_metrics, identifier: str, timestamp_id: Optional[str] = None, run_dir: Optional[str] = None, is_debug: bool = False, print_every: int = 100, seed: Optional[int] = None, logger: str = 'wandb', local_rank: int = 0, amp: bool = False, cpu: bool = False, name: str = 'ocp', slurm={}, noddp: bool = False)
 
 
    Bases: :py:obj:`abc.ABC`
@@ -98,7 +98,7 @@ Classes
 
 
 
-.. py:class:: OCPTrainer(task, model, outputs, dataset, optimizer, loss_fns, eval_metrics, identifier, timestamp_id=None, run_dir=None, is_debug=False, print_every=100, seed=None, logger='tensorboard', local_rank=0, amp=False, cpu=False, slurm={}, noddp=False, name='ocp')
+.. py:class:: OCPTrainer(task, model, outputs, dataset, optimizer, loss_fns, eval_metrics, identifier, timestamp_id=None, run_dir=None, is_debug=False, print_every=100, seed=None, logger='wandb', local_rank=0, amp=False, cpu=False, slurm={}, noddp=False, name='ocp')
 
 
    Bases: :py:obj:`ocpmodels.trainers.base_trainer.BaseTrainer`
@@ -141,7 +141,7 @@ Classes
                 (default: :obj:`None`)
    :type seed: int, optional
    :param logger: Type of logger to be used.
-                  (default: :obj:`tensorboard`)
+                  (default: :obj:`wandb`)
    :type logger: str, optional
    :param local_rank: Local rank of the process, only applicable for distributed training.
                       (default: :obj:`0`)
diff --git a/_sources/autoapi/ocpmodels/trainers/ocp_trainer/index.rst b/_sources/autoapi/ocpmodels/trainers/ocp_trainer/index.rst
index f12c59074..81126877f 100644
--- a/_sources/autoapi/ocpmodels/trainers/ocp_trainer/index.rst
+++ b/_sources/autoapi/ocpmodels/trainers/ocp_trainer/index.rst
@@ -25,7 +25,7 @@ Classes
 
 
 
-.. py:class:: OCPTrainer(task, model, outputs, dataset, optimizer, loss_fns, eval_metrics, identifier, timestamp_id=None, run_dir=None, is_debug=False, print_every=100, seed=None, logger='tensorboard', local_rank=0, amp=False, cpu=False, slurm={}, noddp=False, name='ocp')
+.. py:class:: OCPTrainer(task, model, outputs, dataset, optimizer, loss_fns, eval_metrics, identifier, timestamp_id=None, run_dir=None, is_debug=False, print_every=100, seed=None, logger='wandb', local_rank=0, amp=False, cpu=False, slurm={}, noddp=False, name='ocp')
 
 
    Bases: :py:obj:`ocpmodels.trainers.base_trainer.BaseTrainer`
@@ -68,7 +68,7 @@ Classes
                 (default: :obj:`None`)
    :type seed: int, optional
    :param logger: Type of logger to be used.
-                  (default: :obj:`tensorboard`)
+                  (default: :obj:`wandb`)
    :type logger: str, optional
    :param local_rank: Local rank of the process, only applicable for distributed training.
                       (default: :obj:`0`)
diff --git a/_sources/core/MODELS.md b/_sources/core/MODELS.md
index 37c34619a..cc6449a90 100644
--- a/_sources/core/MODELS.md
+++ b/_sources/core/MODELS.md
@@ -1,28 +1,17 @@
-# Pretrained OCP models
+# Pretrained OCP model checkpoints
 
 This page summarizes all the pretrained models released as part of the [Open Catalyst Project](https://opencatalystproject.org/). All models were trained using this codebase.
 
-
-* [Open Catalyst 2020 (OC20)](#open-catalyst-2020-oc20)
-    * [S2EF models optimized for EFwT](#s2ef-models-optimized-for-efwt)
-    * [S2EF models optimized for force](#s2ef-models-optimized-for-force-only)
-    * [IS2RE models](#is2re-models)
-* [Open Catalyst 2022 (OC22)](#open-catalyst-2022-oc22)
-    * [S2EF total models](#s2ef-total-models)
-* [Open Direct Air Capture 2023 (ODAC23)](#open-direct-air-capture-2023-odac23)
-    * [S2EF models](#s2ef-models)
-    * [IS2RE Direct models](#is2re-direct-models)
-
 * * *
 
 
-# Open Catalyst 2020 (OC20)
+## Open Catalyst 2020 (OC20)
 
 * All configurations for these models are available in the [`configs/`](https://github.com/Open-Catalyst-Project/ocp/tree/main/configs) directory.
 * All of these models are trained on various splits of the OC20 S2EF / IS2RE datasets. For details, see [https://arxiv.org/abs/2010.09990](https://arxiv.org/abs/2010.09990) and https://github.com/Open-Catalyst-Project/ocp/blob/main/DATASET.md.
 * All OC20 models are trained on adsorption energies, i.e. the DFT total energies minus the clean surface and gas phase adsorbate energies. For details on how to train models on OC20 total energies, please read the [referencing section here](https://github.com/Open-Catalyst-Project/ocp/blob/main/DATASET.md#oc20-reference-information).
 
-## S2EF models: optimized for EFwT
+### S2EF models: optimized for EFwT
 
 |Model	|Split	|Download	|val ID force MAE (eV / Å)	|val ID EFwT	|
 |---	|---	|---	|---	|---	|
@@ -60,7 +49,7 @@ This page summarizes all the pretrained models released as part of the [Open Cat
 |EquiformerV2 (31M)     |All+MD     |[checkpoint](https://dl.fbaipublicfiles.com/opencatalystproject/models/2023_06/oc20/s2ef/eq2_31M_ec4_allmd.pt) \| [config](https://github.com/Open-Catalyst-Project/ocp/blob/main/configs/s2ef/all/equiformer_v2/equiformer_v2_N@8_L@4_M@2_31M.yml)  |0.0142  |6.20%  |
 |EquiformerV2 (153M)    |All+MD     |[checkpoint](https://dl.fbaipublicfiles.com/opencatalystproject/models/2023_06/oc20/s2ef/eq2_153M_ec4_allmd.pt) \| [config](https://github.com/Open-Catalyst-Project/ocp/blob/main/configs/s2ef/all/equiformer_v2/equiformer_v2_N@20_L@6_M@3_153M.yml)    |0.0126     |8.90%  |
 
-## S2EF models: optimized for force only
+### S2EF models: optimized for force only
 
 |Model	|Split	|Download	|val ID force MAE	|
 |---	|---	|---	|---	|
@@ -70,7 +59,7 @@ This page summarizes all the pretrained models released as part of the [Open Cat
 |DimeNet++	|20M+Rattled    |[checkpoint](https://dl.fbaipublicfiles.com/opencatalystproject/models/2021_02/s2ef/dimenetpp_20M_rattled_forceonly.pt)	|0.0614	|
 |DimeNet++	|20M+MD         |[checkpoint](https://dl.fbaipublicfiles.com/opencatalystproject/models/2021_02/s2ef/dimenetpp_20M_md_forceonly.pt)	|0.0594	|
 
-## IS2RE models
+### IS2RE models
 
 |Model	|Split	|Download	|val ID energy MAE	|
 |---	|---	|---	|---	|
@@ -103,14 +92,14 @@ OC20 dataset or pretrained models, as well as the original paper for each model:
 }
 ```
 
-# Open Catalyst 2022 (OC22)
+## Open Catalyst 2022 (OC22)
 
 * All configurations for these models are available in the [`configs/oc22`](https://github.com/Open-Catalyst-Project/ocp/tree/main/configs/oc22) directory.
 * All of these models are trained on various splits of the OC22 S2EF / IS2RE datasets. For details, see [https://arxiv.org/abs/2206.08917](https://arxiv.org/abs/2206.08917) and https://github.com/Open-Catalyst-Project/ocp/blob/main/DATASET.md.
 * All OC22 models released here are trained on DFT total energies, in contrast to the OC20 models listed above, which are trained on adsorption energies.
 
 
-## S2EF-Total models
+### S2EF-Total models
 
 |Model	|Training	|Download	|val ID force MAE	|val ID energy MAE	|
 |---	|---	|---	|---	|---	|
@@ -139,7 +128,7 @@ OC22 dataset or pretrained models, as well as the original paper for each model:
 
 * All config files for the ODAC23 models are available in the [`configs/odac`](https://github.com/Open-Catalyst-Project/ocp/tree/main/configs/odac) directory.
 
-## S2EF models
+### S2EF models
 
 |Model	|Checkpoint	| Config |
 |---	|---	|---	|
@@ -151,7 +140,7 @@ OC22 dataset or pretrained models, as well as the original paper for each model:
 |EquiformerV2 | [checkpoint](https://dl.fbaipublicfiles.com/dac/checkpoints_20231116/eqv2_31M.pt) | [config](https://github.com/Open-Catalyst-Project/ocp/tree/main/configs/odac/s2ef/eqv2_31M.yml) |
 |EquiformerV2 (Large) | [checkpoint](https://dl.fbaipublicfiles.com/dac/checkpoints_20231018/Equiformer_V2_Large.pt) | [config](https://github.com/Open-Catalyst-Project/ocp/tree/main/configs/odac/s2ef/eqv2_153M.yml) |
 
-## IS2RE Direct models
+### IS2RE Direct models
 
 |Model	|Checkpoint	| Config |
 |---	|---	| --- |
@@ -161,7 +150,7 @@ OC22 dataset or pretrained models, as well as the original paper for each model:
 
 The models in the table above were trained to predict relaxed energy directly. Relaxed energies can also be predicted by running structural relaxations using the S2EF models from the previous section.
 
-## IS2RS
+### IS2RS
 
 The IS2RS is solved by running structural relaxations using the S2EF models from the prior section.
 
diff --git a/autoapi/index.html b/autoapi/index.html
index 7f6caf78b..16391ad28 100644
--- a/autoapi/index.html
+++ b/autoapi/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/common/data_parallel/index.html b/autoapi/ocpmodels/common/data_parallel/index.html
index c3ee07d37..af11dcb10 100644
--- a/autoapi/ocpmodels/common/data_parallel/index.html
+++ b/autoapi/ocpmodels/common/data_parallel/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
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diff --git a/autoapi/ocpmodels/common/distutils/index.html b/autoapi/ocpmodels/common/distutils/index.html
index a1cadcd0b..18c3491f7 100644
--- a/autoapi/ocpmodels/common/distutils/index.html
+++ b/autoapi/ocpmodels/common/distutils/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/common/flags/index.html b/autoapi/ocpmodels/common/flags/index.html
index ac0b05dfb..1d548e48d 100644
--- a/autoapi/ocpmodels/common/flags/index.html
+++ b/autoapi/ocpmodels/common/flags/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/common/gp_utils/index.html b/autoapi/ocpmodels/common/gp_utils/index.html
index 9a8b2d7b8..b24ca62dd 100644
--- a/autoapi/ocpmodels/common/gp_utils/index.html
+++ b/autoapi/ocpmodels/common/gp_utils/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/common/hpo_utils/index.html b/autoapi/ocpmodels/common/hpo_utils/index.html
index 47090bfcd..475baf1dc 100644
--- a/autoapi/ocpmodels/common/hpo_utils/index.html
+++ b/autoapi/ocpmodels/common/hpo_utils/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/common/index.html b/autoapi/ocpmodels/common/index.html
index 0aa6b3058..dfe615d35 100644
--- a/autoapi/ocpmodels/common/index.html
+++ b/autoapi/ocpmodels/common/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/common/logger/index.html b/autoapi/ocpmodels/common/logger/index.html
index f83c2b951..35c08863a 100644
--- a/autoapi/ocpmodels/common/logger/index.html
+++ b/autoapi/ocpmodels/common/logger/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/common/model_registry/index.html b/autoapi/ocpmodels/common/model_registry/index.html
index ba7464613..9ba341282 100644
--- a/autoapi/ocpmodels/common/model_registry/index.html
+++ b/autoapi/ocpmodels/common/model_registry/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/common/registry/index.html b/autoapi/ocpmodels/common/registry/index.html
index 5b5ceedb7..8a9eeed71 100644
--- a/autoapi/ocpmodels/common/registry/index.html
+++ b/autoapi/ocpmodels/common/registry/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
@@ -728,8 +726,8 @@ <h3>Attributes<a class="headerlink" href="#attributes" title="Link to this headi
 <p>Usage:</p>
 <div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="kn">from</span> <span class="nn">ocpmodels.common.registry</span> <span class="kn">import</span> <span class="n">registry</span>
 
-<span class="nd">@registry</span><span class="o">.</span><span class="n">register_logger</span><span class="p">(</span><span class="s2">&quot;tensorboard&quot;</span><span class="p">)</span>
-<span class="k">class</span> <span class="nc">WandB</span><span class="p">():</span>
+<span class="nd">@registry</span><span class="o">.</span><span class="n">register_logger</span><span class="p">(</span><span class="s2">&quot;wandb&quot;</span><span class="p">)</span>
+<span class="k">class</span> <span class="nc">WandBLogger</span><span class="p">():</span>
     <span class="o">...</span>
 </pre></div>
 </div>
diff --git a/autoapi/ocpmodels/common/relaxation/ase_utils/index.html b/autoapi/ocpmodels/common/relaxation/ase_utils/index.html
index cc18b3c9f..4c855a090 100644
--- a/autoapi/ocpmodels/common/relaxation/ase_utils/index.html
+++ b/autoapi/ocpmodels/common/relaxation/ase_utils/index.html
@@ -188,9 +188,7 @@
 
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 <li class="toctree-l1"><a class="reference internal" href="../../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/common/relaxation/index.html b/autoapi/ocpmodels/common/relaxation/index.html
index b8911d2da..7360c9210 100644
--- a/autoapi/ocpmodels/common/relaxation/index.html
+++ b/autoapi/ocpmodels/common/relaxation/index.html
@@ -188,9 +188,7 @@
 
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-<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/common/relaxation/ml_relaxation/index.html b/autoapi/ocpmodels/common/relaxation/ml_relaxation/index.html
index 545ded3b1..f230e346d 100644
--- a/autoapi/ocpmodels/common/relaxation/ml_relaxation/index.html
+++ b/autoapi/ocpmodels/common/relaxation/ml_relaxation/index.html
@@ -188,9 +188,7 @@
 
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-
-
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 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/common/relaxation/optimizers/index.html b/autoapi/ocpmodels/common/relaxation/optimizers/index.html
index e206655ed..10c429a9c 100644
--- a/autoapi/ocpmodels/common/relaxation/optimizers/index.html
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-
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diff --git a/autoapi/ocpmodels/common/relaxation/optimizers/lbfgs_torch/index.html b/autoapi/ocpmodels/common/relaxation/optimizers/lbfgs_torch/index.html
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@@ -188,9 +188,7 @@
 
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diff --git a/autoapi/ocpmodels/common/transforms/index.html b/autoapi/ocpmodels/common/transforms/index.html
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--- a/autoapi/ocpmodels/common/transforms/index.html
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 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
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diff --git a/autoapi/ocpmodels/common/tutorial_utils/index.html b/autoapi/ocpmodels/common/tutorial_utils/index.html
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-<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP models</a></li>
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 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
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diff --git a/autoapi/ocpmodels/common/typing/index.html b/autoapi/ocpmodels/common/typing/index.html
index 0ceecd16e..ac7bffe88 100644
--- a/autoapi/ocpmodels/common/typing/index.html
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-<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
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diff --git a/autoapi/ocpmodels/common/utils/index.html b/autoapi/ocpmodels/common/utils/index.html
index 9aca47bd3..62f14e977 100644
--- a/autoapi/ocpmodels/common/utils/index.html
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-<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
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 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
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diff --git a/autoapi/ocpmodels/datasets/_utils/index.html b/autoapi/ocpmodels/datasets/_utils/index.html
index 92da98543..8fdabc6ee 100644
--- a/autoapi/ocpmodels/datasets/_utils/index.html
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 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
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diff --git a/autoapi/ocpmodels/datasets/ase_datasets/index.html b/autoapi/ocpmodels/datasets/ase_datasets/index.html
index d2be1be51..bb4c7fff4 100644
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 <li class="toctree-l1"><a class="reference internal" href="../../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/models/equiformer_v2/so2_ops/index.html b/autoapi/ocpmodels/models/equiformer_v2/so2_ops/index.html
index 883a2e3ac..da18b437b 100644
--- a/autoapi/ocpmodels/models/equiformer_v2/so2_ops/index.html
+++ b/autoapi/ocpmodels/models/equiformer_v2/so2_ops/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/models/equiformer_v2/so3/index.html b/autoapi/ocpmodels/models/equiformer_v2/so3/index.html
index 8a512ea3d..9a67a177c 100644
--- a/autoapi/ocpmodels/models/equiformer_v2/so3/index.html
+++ b/autoapi/ocpmodels/models/equiformer_v2/so3/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/models/equiformer_v2/trainers/energy_trainer/index.html b/autoapi/ocpmodels/models/equiformer_v2/trainers/energy_trainer/index.html
index b25796cba..eb0b1f7ae 100644
--- a/autoapi/ocpmodels/models/equiformer_v2/trainers/energy_trainer/index.html
+++ b/autoapi/ocpmodels/models/equiformer_v2/trainers/energy_trainer/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
@@ -590,7 +588,7 @@ <h3>Classes<a class="headerlink" href="#classes" title="Link to this heading">#<
 </table>
 <dl class="py class">
 <dt class="sig sig-object py" id="ocpmodels.models.equiformer_v2.trainers.energy_trainer.EquiformerV2EnergyTrainer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">ocpmodels.models.equiformer_v2.trainers.energy_trainer.</span></span><span class="sig-name descname"><span class="pre">EquiformerV2EnergyTrainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">model</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dataset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loss_fns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eval_metrics</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">identifier</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timestamp_id</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_debug</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">print_every</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">logger</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'tensorboard'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">local_rank</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slurm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noddp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ocp'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#ocpmodels.models.equiformer_v2.trainers.energy_trainer.EquiformerV2EnergyTrainer" title="Link to this definition">#</a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">ocpmodels.models.equiformer_v2.trainers.energy_trainer.</span></span><span class="sig-name descname"><span class="pre">EquiformerV2EnergyTrainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">model</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dataset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loss_fns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eval_metrics</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">identifier</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timestamp_id</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_debug</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">print_every</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">logger</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wandb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">local_rank</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slurm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noddp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ocp'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#ocpmodels.models.equiformer_v2.trainers.energy_trainer.EquiformerV2EnergyTrainer" title="Link to this definition">#</a></dt>
 <dd><p>Bases: <a class="reference internal" href="../../../../trainers/index.html#ocpmodels.trainers.OCPTrainer" title="ocpmodels.trainers.OCPTrainer"><code class="xref py py-obj docutils literal notranslate"><span class="pre">ocpmodels.trainers.OCPTrainer</span></code></a></p>
 <p>Trainer class for the Structure to Energy &amp; Force (S2EF) and Initial State to
 Relaxed State (IS2RS) tasks.</p>
@@ -620,7 +618,7 @@ <h3>Classes<a class="headerlink" href="#classes" title="Link to this heading">#<
 <li><p><strong>seed</strong> (<em>int</em><em>, </em><em>optional</em>) – Random number seed.
 (default: <code class="xref py py-obj docutils literal notranslate"><span class="pre">None</span></code>)</p></li>
 <li><p><strong>logger</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of logger to be used.
-(default: <code class="xref py py-obj docutils literal notranslate"><span class="pre">tensorboard</span></code>)</p></li>
+(default: <code class="xref py py-obj docutils literal notranslate"><span class="pre">wandb</span></code>)</p></li>
 <li><p><strong>local_rank</strong> (<em>int</em><em>, </em><em>optional</em>) – Local rank of the process, only applicable for distributed training.
 (default: <code class="xref py py-obj docutils literal notranslate"><span class="pre">0</span></code>)</p></li>
 <li><p><strong>amp</strong> (<em>bool</em><em>, </em><em>optional</em>) – Run using automatic mixed precision.
diff --git a/autoapi/ocpmodels/models/equiformer_v2/trainers/forces_trainer/index.html b/autoapi/ocpmodels/models/equiformer_v2/trainers/forces_trainer/index.html
index a9037f4f5..79303dddd 100644
--- a/autoapi/ocpmodels/models/equiformer_v2/trainers/forces_trainer/index.html
+++ b/autoapi/ocpmodels/models/equiformer_v2/trainers/forces_trainer/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
@@ -590,7 +588,7 @@ <h3>Classes<a class="headerlink" href="#classes" title="Link to this heading">#<
 </table>
 <dl class="py class">
 <dt class="sig sig-object py" id="ocpmodels.models.equiformer_v2.trainers.forces_trainer.EquiformerV2ForcesTrainer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">ocpmodels.models.equiformer_v2.trainers.forces_trainer.</span></span><span class="sig-name descname"><span class="pre">EquiformerV2ForcesTrainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">model</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dataset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loss_fns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eval_metrics</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">identifier</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timestamp_id</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_debug</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">print_every</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">logger</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'tensorboard'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">local_rank</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slurm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noddp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ocp'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#ocpmodels.models.equiformer_v2.trainers.forces_trainer.EquiformerV2ForcesTrainer" title="Link to this definition">#</a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">ocpmodels.models.equiformer_v2.trainers.forces_trainer.</span></span><span class="sig-name descname"><span class="pre">EquiformerV2ForcesTrainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">model</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dataset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loss_fns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eval_metrics</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">identifier</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timestamp_id</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_debug</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">print_every</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">logger</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wandb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">local_rank</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slurm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noddp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ocp'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#ocpmodels.models.equiformer_v2.trainers.forces_trainer.EquiformerV2ForcesTrainer" title="Link to this definition">#</a></dt>
 <dd><p>Bases: <a class="reference internal" href="../../../../trainers/index.html#ocpmodels.trainers.OCPTrainer" title="ocpmodels.trainers.OCPTrainer"><code class="xref py py-obj docutils literal notranslate"><span class="pre">ocpmodels.trainers.OCPTrainer</span></code></a></p>
 <p>Trainer class for the Structure to Energy &amp; Force (S2EF) and Initial State to
 Relaxed State (IS2RS) tasks.</p>
@@ -620,7 +618,7 @@ <h3>Classes<a class="headerlink" href="#classes" title="Link to this heading">#<
 <li><p><strong>seed</strong> (<em>int</em><em>, </em><em>optional</em>) – Random number seed.
 (default: <code class="xref py py-obj docutils literal notranslate"><span class="pre">None</span></code>)</p></li>
 <li><p><strong>logger</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of logger to be used.
-(default: <code class="xref py py-obj docutils literal notranslate"><span class="pre">tensorboard</span></code>)</p></li>
+(default: <code class="xref py py-obj docutils literal notranslate"><span class="pre">wandb</span></code>)</p></li>
 <li><p><strong>local_rank</strong> (<em>int</em><em>, </em><em>optional</em>) – Local rank of the process, only applicable for distributed training.
 (default: <code class="xref py py-obj docutils literal notranslate"><span class="pre">0</span></code>)</p></li>
 <li><p><strong>amp</strong> (<em>bool</em><em>, </em><em>optional</em>) – Run using automatic mixed precision.
diff --git a/autoapi/ocpmodels/models/equiformer_v2/trainers/index.html b/autoapi/ocpmodels/models/equiformer_v2/trainers/index.html
index 0e9af97c2..fb0ae7656 100644
--- a/autoapi/ocpmodels/models/equiformer_v2/trainers/index.html
+++ b/autoapi/ocpmodels/models/equiformer_v2/trainers/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/models/equiformer_v2/trainers/lr_scheduler/index.html b/autoapi/ocpmodels/models/equiformer_v2/trainers/lr_scheduler/index.html
index 397cea36f..9613a9762 100644
--- a/autoapi/ocpmodels/models/equiformer_v2/trainers/lr_scheduler/index.html
+++ b/autoapi/ocpmodels/models/equiformer_v2/trainers/lr_scheduler/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
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 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
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diff --git a/autoapi/ocpmodels/modules/scaling/util/index.html b/autoapi/ocpmodels/modules/scaling/util/index.html
index 83b666f5b..07a8495f4 100644
--- a/autoapi/ocpmodels/modules/scaling/util/index.html
+++ b/autoapi/ocpmodels/modules/scaling/util/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/modules/scheduler/index.html b/autoapi/ocpmodels/modules/scheduler/index.html
index 0ba435309..f897d0eff 100644
--- a/autoapi/ocpmodels/modules/scheduler/index.html
+++ b/autoapi/ocpmodels/modules/scheduler/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/modules/transforms/index.html b/autoapi/ocpmodels/modules/transforms/index.html
index 8d351f3e6..870e4d005 100644
--- a/autoapi/ocpmodels/modules/transforms/index.html
+++ b/autoapi/ocpmodels/modules/transforms/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/preprocessing/atoms_to_graphs/index.html b/autoapi/ocpmodels/preprocessing/atoms_to_graphs/index.html
index 7418aea73..72a395843 100644
--- a/autoapi/ocpmodels/preprocessing/atoms_to_graphs/index.html
+++ b/autoapi/ocpmodels/preprocessing/atoms_to_graphs/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/preprocessing/index.html b/autoapi/ocpmodels/preprocessing/index.html
index c52f0979c..4cc491826 100644
--- a/autoapi/ocpmodels/preprocessing/index.html
+++ b/autoapi/ocpmodels/preprocessing/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/tasks/index.html b/autoapi/ocpmodels/tasks/index.html
index 42684a10a..aae12ae0c 100644
--- a/autoapi/ocpmodels/tasks/index.html
+++ b/autoapi/ocpmodels/tasks/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/tasks/task/index.html b/autoapi/ocpmodels/tasks/task/index.html
index b41bb1056..3ebd7594e 100644
--- a/autoapi/ocpmodels/tasks/task/index.html
+++ b/autoapi/ocpmodels/tasks/task/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/autoapi/ocpmodels/trainers/base_trainer/index.html b/autoapi/ocpmodels/trainers/base_trainer/index.html
index 6b30a8ee6..aa0786a7f 100644
--- a/autoapi/ocpmodels/trainers/base_trainer/index.html
+++ b/autoapi/ocpmodels/trainers/base_trainer/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
@@ -609,7 +607,7 @@ <h3>Classes<a class="headerlink" href="#classes" title="Link to this heading">#<
 </table>
 <dl class="py class">
 <dt class="sig sig-object py" id="ocpmodels.trainers.base_trainer.BaseTrainer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">ocpmodels.trainers.base_trainer.</span></span><span class="sig-name descname"><span class="pre">BaseTrainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">model</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dataset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loss_fns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eval_metrics</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">identifier</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timestamp_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_debug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">print_every</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">logger</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'tensorboard'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">local_rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ocp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slurm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noddp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#ocpmodels.trainers.base_trainer.BaseTrainer" title="Link to this definition">#</a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">ocpmodels.trainers.base_trainer.</span></span><span class="sig-name descname"><span class="pre">BaseTrainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">model</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dataset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loss_fns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eval_metrics</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">identifier</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timestamp_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_debug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">print_every</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">logger</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'wandb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">local_rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ocp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slurm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noddp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#ocpmodels.trainers.base_trainer.BaseTrainer" title="Link to this definition">#</a></dt>
 <dd><p>Bases: <code class="xref py py-obj docutils literal notranslate"><span class="pre">abc.ABC</span></code></p>
 <p>Helper class that provides a standard way to create an ABC using
 inheritance.</p>
diff --git a/autoapi/ocpmodels/trainers/index.html b/autoapi/ocpmodels/trainers/index.html
index ab650e1bf..8b2b94dfe 100644
--- a/autoapi/ocpmodels/trainers/index.html
+++ b/autoapi/ocpmodels/trainers/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
@@ -628,7 +626,7 @@ <h3>Classes<a class="headerlink" href="#classes" title="Link to this heading">#<
 </table>
 <dl class="py class">
 <dt class="sig sig-object py" id="ocpmodels.trainers.BaseTrainer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">ocpmodels.trainers.</span></span><span class="sig-name descname"><span class="pre">BaseTrainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">model</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dataset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loss_fns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eval_metrics</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">identifier</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timestamp_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_debug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">print_every</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">logger</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'tensorboard'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">local_rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ocp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slurm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noddp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#ocpmodels.trainers.BaseTrainer" title="Link to this definition">#</a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">ocpmodels.trainers.</span></span><span class="sig-name descname"><span class="pre">BaseTrainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">model</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dataset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loss_fns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eval_metrics</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">identifier</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timestamp_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_debug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">print_every</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">logger</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'wandb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">local_rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ocp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slurm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noddp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#ocpmodels.trainers.BaseTrainer" title="Link to this definition">#</a></dt>
 <dd><p>Bases: <code class="xref py py-obj docutils literal notranslate"><span class="pre">abc.ABC</span></code></p>
 <p>Helper class that provides a standard way to create an ABC using
 inheritance.</p>
@@ -736,7 +734,7 @@ <h3>Classes<a class="headerlink" href="#classes" title="Link to this heading">#<
 
 <dl class="py class">
 <dt class="sig sig-object py" id="ocpmodels.trainers.OCPTrainer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">ocpmodels.trainers.</span></span><span class="sig-name descname"><span class="pre">OCPTrainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">model</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dataset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loss_fns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eval_metrics</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">identifier</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timestamp_id</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_debug</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">print_every</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">logger</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'tensorboard'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">local_rank</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slurm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noddp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ocp'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#ocpmodels.trainers.OCPTrainer" title="Link to this definition">#</a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">ocpmodels.trainers.</span></span><span class="sig-name descname"><span class="pre">OCPTrainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">model</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dataset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loss_fns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eval_metrics</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">identifier</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timestamp_id</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_debug</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">print_every</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">logger</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wandb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">local_rank</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slurm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noddp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ocp'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#ocpmodels.trainers.OCPTrainer" title="Link to this definition">#</a></dt>
 <dd><p>Bases: <a class="reference internal" href="base_trainer/index.html#ocpmodels.trainers.base_trainer.BaseTrainer" title="ocpmodels.trainers.base_trainer.BaseTrainer"><code class="xref py py-obj docutils literal notranslate"><span class="pre">ocpmodels.trainers.base_trainer.BaseTrainer</span></code></a></p>
 <p>Trainer class for the Structure to Energy &amp; Force (S2EF) and Initial State to
 Relaxed State (IS2RS) tasks.</p>
@@ -766,7 +764,7 @@ <h3>Classes<a class="headerlink" href="#classes" title="Link to this heading">#<
 <li><p><strong>seed</strong> (<em>int</em><em>, </em><em>optional</em>) – Random number seed.
 (default: <code class="xref py py-obj docutils literal notranslate"><span class="pre">None</span></code>)</p></li>
 <li><p><strong>logger</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of logger to be used.
-(default: <code class="xref py py-obj docutils literal notranslate"><span class="pre">tensorboard</span></code>)</p></li>
+(default: <code class="xref py py-obj docutils literal notranslate"><span class="pre">wandb</span></code>)</p></li>
 <li><p><strong>local_rank</strong> (<em>int</em><em>, </em><em>optional</em>) – Local rank of the process, only applicable for distributed training.
 (default: <code class="xref py py-obj docutils literal notranslate"><span class="pre">0</span></code>)</p></li>
 <li><p><strong>amp</strong> (<em>bool</em><em>, </em><em>optional</em>) – Run using automatic mixed precision.
diff --git a/autoapi/ocpmodels/trainers/ocp_trainer/index.html b/autoapi/ocpmodels/trainers/ocp_trainer/index.html
index 80000a2d2..9f925165b 100644
--- a/autoapi/ocpmodels/trainers/ocp_trainer/index.html
+++ b/autoapi/ocpmodels/trainers/ocp_trainer/index.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
@@ -595,7 +593,7 @@ <h3>Classes<a class="headerlink" href="#classes" title="Link to this heading">#<
 </table>
 <dl class="py class">
 <dt class="sig sig-object py" id="ocpmodels.trainers.ocp_trainer.OCPTrainer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">ocpmodels.trainers.ocp_trainer.</span></span><span class="sig-name descname"><span class="pre">OCPTrainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">model</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dataset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loss_fns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eval_metrics</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">identifier</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timestamp_id</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_debug</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">print_every</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">logger</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'tensorboard'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">local_rank</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slurm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noddp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ocp'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#ocpmodels.trainers.ocp_trainer.OCPTrainer" title="Link to this definition">#</a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-prename descclassname"><span class="pre">ocpmodels.trainers.ocp_trainer.</span></span><span class="sig-name descname"><span class="pre">OCPTrainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">model</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dataset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loss_fns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eval_metrics</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">identifier</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timestamp_id</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_debug</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">print_every</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">logger</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wandb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">local_rank</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slurm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noddp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ocp'</span></span></em><span class="sig-paren">)</span><a class="headerlink" href="#ocpmodels.trainers.ocp_trainer.OCPTrainer" title="Link to this definition">#</a></dt>
 <dd><p>Bases: <a class="reference internal" href="../base_trainer/index.html#ocpmodels.trainers.base_trainer.BaseTrainer" title="ocpmodels.trainers.base_trainer.BaseTrainer"><code class="xref py py-obj docutils literal notranslate"><span class="pre">ocpmodels.trainers.base_trainer.BaseTrainer</span></code></a></p>
 <p>Trainer class for the Structure to Energy &amp; Force (S2EF) and Initial State to
 Relaxed State (IS2RS) tasks.</p>
@@ -625,7 +623,7 @@ <h3>Classes<a class="headerlink" href="#classes" title="Link to this heading">#<
 <li><p><strong>seed</strong> (<em>int</em><em>, </em><em>optional</em>) – Random number seed.
 (default: <code class="xref py py-obj docutils literal notranslate"><span class="pre">None</span></code>)</p></li>
 <li><p><strong>logger</strong> (<em>str</em><em>, </em><em>optional</em>) – Type of logger to be used.
-(default: <code class="xref py py-obj docutils literal notranslate"><span class="pre">tensorboard</span></code>)</p></li>
+(default: <code class="xref py py-obj docutils literal notranslate"><span class="pre">wandb</span></code>)</p></li>
 <li><p><strong>local_rank</strong> (<em>int</em><em>, </em><em>optional</em>) – Local rank of the process, only applicable for distributed training.
 (default: <code class="xref py py-obj docutils literal notranslate"><span class="pre">0</span></code>)</p></li>
 <li><p><strong>amp</strong> (<em>bool</em><em>, </em><em>optional</em>) – Run using automatic mixed precision.
diff --git a/core/FAQ.html b/core/FAQ.html
index f4271a28a..ffa1eea3c 100644
--- a/core/FAQ.html
+++ b/core/FAQ.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="current nav bd-sidenav">
diff --git a/core/INSTALL.html b/core/INSTALL.html
index 466975d41..e142d3508 100644
--- a/core/INSTALL.html
+++ b/core/INSTALL.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/core/LICENSE.html b/core/LICENSE.html
index 3e89dcffb..613e8de48 100644
--- a/core/LICENSE.html
+++ b/core/LICENSE.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/core/MODELS.html b/core/MODELS.html
index 8e45b974e..a6e3335c6 100644
--- a/core/MODELS.html
+++ b/core/MODELS.html
@@ -8,7 +8,7 @@
     <meta charset="utf-8" />
     <meta name="viewport" content="width=device-width, initial-scale=1.0" /><meta name="viewport" content="width=device-width, initial-scale=1" />
 
-    <title>Pretrained OCP models &#8212; Open Catalyst Project Documentation</title>
+    <title>Pretrained OCP model checkpoints &#8212; Open Catalyst Project Documentation</title>
   
   
   
@@ -190,9 +190,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1 current active"><a class="current reference internal" href="#">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1 current active"><a class="current reference internal" href="#">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
@@ -543,7 +541,7 @@
               
 
 <div id="jb-print-docs-body" class="onlyprint">
-    <h1>Pretrained OCP models</h1>
+    <h1>Pretrained OCP model checkpoints</h1>
     <!-- Table of contents -->
     <div id="print-main-content">
         <div id="jb-print-toc">
@@ -553,23 +551,23 @@ <h2> Contents </h2>
             </div>
             <nav aria-label="Page">
                 <ul class="visible nav section-nav flex-column">
-<li class="toc-h1 nav-item toc-entry"><a class="reference internal nav-link" href="#">Pretrained OCP models</a></li>
-<li class="toc-h1 nav-item toc-entry"><a class="reference internal nav-link" href="#open-catalyst-2020-oc20">Open Catalyst 2020 (OC20)</a><ul class="visible nav section-nav flex-column">
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#s2ef-models-optimized-for-efwt">S2EF models: optimized for EFwT</a></li>
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#s2ef-models-optimized-for-force-only">S2EF models: optimized for force only</a></li>
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#is2re-models">IS2RE models</a></li>
+<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#open-catalyst-2020-oc20">Open Catalyst 2020 (OC20)</a><ul class="nav section-nav flex-column">
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#s2ef-models-optimized-for-efwt">S2EF models: optimized for EFwT</a></li>
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#s2ef-models-optimized-for-force-only">S2EF models: optimized for force only</a></li>
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#is2re-models">IS2RE models</a></li>
 </ul>
 </li>
-<li class="toc-h1 nav-item toc-entry"><a class="reference internal nav-link" href="#open-catalyst-2022-oc22">Open Catalyst 2022 (OC22)</a><ul class="visible nav section-nav flex-column">
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#s2ef-total-models">S2EF-Total models</a></li>
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#open-direct-air-capture-2023-odac23">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#s2ef-models">S2EF models</a></li>
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#is2re-direct-models">IS2RE Direct models</a></li>
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#is2rs">IS2RS</a></li>
+<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#open-catalyst-2022-oc22">Open Catalyst 2022 (OC22)</a><ul class="nav section-nav flex-column">
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#s2ef-total-models">S2EF-Total models</a></li>
+</ul>
+</li>
+<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#open-direct-air-capture-2023-odac23">Open Direct Air Capture 2023 (ODAC23)</a><ul class="nav section-nav flex-column">
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#s2ef-models">S2EF models</a></li>
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#is2re-direct-models">IS2RE Direct models</a></li>
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#is2rs">IS2RS</a></li>
 </ul>
 </li>
 </ul>
-
             </nav>
         </div>
     </div>
@@ -580,40 +578,19 @@ <h2> Contents </h2>
 <div id="searchbox"></div>
                 <article class="bd-article">
                   
-  <section class="tex2jax_ignore mathjax_ignore" id="pretrained-ocp-models">
-<h1>Pretrained OCP models<a class="headerlink" href="#pretrained-ocp-models" title="Link to this heading">#</a></h1>
+  <section class="tex2jax_ignore mathjax_ignore" id="pretrained-ocp-model-checkpoints">
+<h1>Pretrained OCP model checkpoints<a class="headerlink" href="#pretrained-ocp-model-checkpoints" title="Link to this heading">#</a></h1>
 <p>This page summarizes all the pretrained models released as part of the <a class="reference external" href="https://opencatalystproject.org/">Open Catalyst Project</a>. All models were trained using this codebase.</p>
-<ul class="simple">
-<li><p><a class="reference internal" href="#open-catalyst-2020-oc20"><span class="xref myst">Open Catalyst 2020 (OC20)</span></a></p>
-<ul>
-<li><p><a class="reference internal" href="#s2ef-models-optimized-for-efwt"><span class="xref myst">S2EF models optimized for EFwT</span></a></p></li>
-<li><p><a class="reference internal" href="#s2ef-models-optimized-for-force-only"><span class="xref myst">S2EF models optimized for force</span></a></p></li>
-<li><p><a class="reference internal" href="#is2re-models"><span class="xref myst">IS2RE models</span></a></p></li>
-</ul>
-</li>
-<li><p><a class="reference internal" href="#open-catalyst-2022-oc22"><span class="xref myst">Open Catalyst 2022 (OC22)</span></a></p>
-<ul>
-<li><p><a class="reference internal" href="#s2ef-total-models"><span class="xref myst">S2EF total models</span></a></p></li>
-</ul>
-</li>
-<li><p><a class="reference internal" href="#open-direct-air-capture-2023-odac23"><span class="xref myst">Open Direct Air Capture 2023 (ODAC23)</span></a></p>
-<ul>
-<li><p><a class="reference internal" href="#s2ef-models"><span class="xref myst">S2EF models</span></a></p></li>
-<li><p><a class="reference internal" href="#is2re-direct-models"><span class="xref myst">IS2RE Direct models</span></a></p></li>
-</ul>
-</li>
-</ul>
-</section>
 <hr class="docutils" />
-<section class="tex2jax_ignore mathjax_ignore" id="open-catalyst-2020-oc20">
-<h1>Open Catalyst 2020 (OC20)<a class="headerlink" href="#open-catalyst-2020-oc20" title="Link to this heading">#</a></h1>
+<section id="open-catalyst-2020-oc20">
+<h2>Open Catalyst 2020 (OC20)<a class="headerlink" href="#open-catalyst-2020-oc20" title="Link to this heading">#</a></h2>
 <ul class="simple">
 <li><p>All configurations for these models are available in the <a class="reference external" href="https://github.com/Open-Catalyst-Project/ocp/tree/main/configs"><code class="docutils literal notranslate"><span class="pre">configs/</span></code></a> directory.</p></li>
 <li><p>All of these models are trained on various splits of the OC20 S2EF / IS2RE datasets. For details, see <a class="reference external" href="https://arxiv.org/abs/2010.09990">https://arxiv.org/abs/2010.09990</a> and https://github.com/Open-Catalyst-Project/ocp/blob/main/DATASET.md.</p></li>
 <li><p>All OC20 models are trained on adsorption energies, i.e. the DFT total energies minus the clean surface and gas phase adsorbate energies. For details on how to train models on OC20 total energies, please read the <a class="reference external" href="https://github.com/Open-Catalyst-Project/ocp/blob/main/DATASET.md#oc20-reference-information">referencing section here</a>.</p></li>
 </ul>
 <section id="s2ef-models-optimized-for-efwt">
-<h2>S2EF models: optimized for EFwT<a class="headerlink" href="#s2ef-models-optimized-for-efwt" title="Link to this heading">#</a></h2>
+<h3>S2EF models: optimized for EFwT<a class="headerlink" href="#s2ef-models-optimized-for-efwt" title="Link to this heading">#</a></h3>
 <table class="table">
 <thead>
 <tr class="row-odd"><th class="head"><p>Model</p></th>
@@ -826,7 +803,7 @@ <h2>S2EF models: optimized for EFwT<a class="headerlink" href="#s2ef-models-opti
 </table>
 </section>
 <section id="s2ef-models-optimized-for-force-only">
-<h2>S2EF models: optimized for force only<a class="headerlink" href="#s2ef-models-optimized-for-force-only" title="Link to this heading">#</a></h2>
+<h3>S2EF models: optimized for force only<a class="headerlink" href="#s2ef-models-optimized-for-force-only" title="Link to this heading">#</a></h3>
 <table class="table">
 <thead>
 <tr class="row-odd"><th class="head"><p>Model</p></th>
@@ -865,7 +842,7 @@ <h2>S2EF models: optimized for force only<a class="headerlink" href="#s2ef-model
 </table>
 </section>
 <section id="is2re-models">
-<h2>IS2RE models<a class="headerlink" href="#is2re-models" title="Link to this heading">#</a></h2>
+<h3>IS2RE models<a class="headerlink" href="#is2re-models" title="Link to this heading">#</a></h3>
 <table class="table">
 <thead>
 <tr class="row-odd"><th class="head"><p>Model</p></th>
@@ -956,15 +933,15 @@ <h2>IS2RE models<a class="headerlink" href="#is2re-models" title="Link to this h
 </div>
 </section>
 </section>
-<section class="tex2jax_ignore mathjax_ignore" id="open-catalyst-2022-oc22">
-<h1>Open Catalyst 2022 (OC22)<a class="headerlink" href="#open-catalyst-2022-oc22" title="Link to this heading">#</a></h1>
+<section id="open-catalyst-2022-oc22">
+<h2>Open Catalyst 2022 (OC22)<a class="headerlink" href="#open-catalyst-2022-oc22" title="Link to this heading">#</a></h2>
 <ul class="simple">
 <li><p>All configurations for these models are available in the <a class="reference external" href="https://github.com/Open-Catalyst-Project/ocp/tree/main/configs/oc22"><code class="docutils literal notranslate"><span class="pre">configs/oc22</span></code></a> directory.</p></li>
 <li><p>All of these models are trained on various splits of the OC22 S2EF / IS2RE datasets. For details, see <a class="reference external" href="https://arxiv.org/abs/2206.08917">https://arxiv.org/abs/2206.08917</a> and https://github.com/Open-Catalyst-Project/ocp/blob/main/DATASET.md.</p></li>
 <li><p>All OC22 models released here are trained on DFT total energies, in contrast to the OC20 models listed above, which are trained on adsorption energies.</p></li>
 </ul>
 <section id="s2ef-total-models">
-<h2>S2EF-Total models<a class="headerlink" href="#s2ef-total-models" title="Link to this heading">#</a></h2>
+<h3>S2EF-Total models<a class="headerlink" href="#s2ef-total-models" title="Link to this heading">#</a></h3>
 <table class="table">
 <thead>
 <tr class="row-odd"><th class="head"><p>Model</p></th>
@@ -1025,14 +1002,14 @@ <h2>S2EF-Total models<a class="headerlink" href="#s2ef-total-models" title="Link
 </pre></div>
 </div>
 </section>
+</section>
 <section id="open-direct-air-capture-2023-odac23">
 <h2>Open Direct Air Capture 2023 (ODAC23)<a class="headerlink" href="#open-direct-air-capture-2023-odac23" title="Link to this heading">#</a></h2>
 <ul class="simple">
 <li><p>All config files for the ODAC23 models are available in the <a class="reference external" href="https://github.com/Open-Catalyst-Project/ocp/tree/main/configs/odac"><code class="docutils literal notranslate"><span class="pre">configs/odac</span></code></a> directory.</p></li>
 </ul>
-</section>
 <section id="s2ef-models">
-<h2>S2EF models<a class="headerlink" href="#s2ef-models" title="Link to this heading">#</a></h2>
+<h3>S2EF models<a class="headerlink" href="#s2ef-models" title="Link to this heading">#</a></h3>
 <table class="table">
 <thead>
 <tr class="row-odd"><th class="head"><p>Model</p></th>
@@ -1073,7 +1050,7 @@ <h2>S2EF models<a class="headerlink" href="#s2ef-models" title="Link to this hea
 </table>
 </section>
 <section id="is2re-direct-models">
-<h2>IS2RE Direct models<a class="headerlink" href="#is2re-direct-models" title="Link to this heading">#</a></h2>
+<h3>IS2RE Direct models<a class="headerlink" href="#is2re-direct-models" title="Link to this heading">#</a></h3>
 <table class="table">
 <thead>
 <tr class="row-odd"><th class="head"><p>Model</p></th>
@@ -1099,7 +1076,7 @@ <h2>IS2RE Direct models<a class="headerlink" href="#is2re-direct-models" title="
 <p>The models in the table above were trained to predict relaxed energy directly. Relaxed energies can also be predicted by running structural relaxations using the S2EF models from the previous section.</p>
 </section>
 <section id="is2rs">
-<h2>IS2RS<a class="headerlink" href="#is2rs" title="Link to this heading">#</a></h2>
+<h3>IS2RS<a class="headerlink" href="#is2rs" title="Link to this heading">#</a></h3>
 <p>The IS2RS is solved by running structural relaxations using the S2EF models from the prior section.</p>
 <p>The Open DAC 2023 (ODAC23) dataset is licensed under a <a class="reference external" href="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 License</a>.</p>
 <p>Please consider citing the following paper in any research manuscript using the ODAC23 dataset:</p>
@@ -1112,6 +1089,7 @@ <h2>IS2RS<a class="headerlink" href="#is2rs" title="Link to this heading">#</a><
 </pre></div>
 </div>
 </section>
+</section>
 </section>
 
     <script type="text/x-thebe-config">
@@ -1178,23 +1156,23 @@ <h2>IS2RS<a class="headerlink" href="#is2rs" title="Link to this heading">#</a><
   </div>
   <nav class="bd-toc-nav page-toc">
     <ul class="visible nav section-nav flex-column">
-<li class="toc-h1 nav-item toc-entry"><a class="reference internal nav-link" href="#">Pretrained OCP models</a></li>
-<li class="toc-h1 nav-item toc-entry"><a class="reference internal nav-link" href="#open-catalyst-2020-oc20">Open Catalyst 2020 (OC20)</a><ul class="visible nav section-nav flex-column">
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#s2ef-models-optimized-for-efwt">S2EF models: optimized for EFwT</a></li>
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#s2ef-models-optimized-for-force-only">S2EF models: optimized for force only</a></li>
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#is2re-models">IS2RE models</a></li>
+<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#open-catalyst-2020-oc20">Open Catalyst 2020 (OC20)</a><ul class="nav section-nav flex-column">
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#s2ef-models-optimized-for-efwt">S2EF models: optimized for EFwT</a></li>
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#s2ef-models-optimized-for-force-only">S2EF models: optimized for force only</a></li>
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#is2re-models">IS2RE models</a></li>
 </ul>
 </li>
-<li class="toc-h1 nav-item toc-entry"><a class="reference internal nav-link" href="#open-catalyst-2022-oc22">Open Catalyst 2022 (OC22)</a><ul class="visible nav section-nav flex-column">
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#s2ef-total-models">S2EF-Total models</a></li>
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#open-direct-air-capture-2023-odac23">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#s2ef-models">S2EF models</a></li>
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#is2re-direct-models">IS2RE Direct models</a></li>
-<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#is2rs">IS2RS</a></li>
+<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#open-catalyst-2022-oc22">Open Catalyst 2022 (OC22)</a><ul class="nav section-nav flex-column">
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#s2ef-total-models">S2EF-Total models</a></li>
+</ul>
+</li>
+<li class="toc-h2 nav-item toc-entry"><a class="reference internal nav-link" href="#open-direct-air-capture-2023-odac23">Open Direct Air Capture 2023 (ODAC23)</a><ul class="nav section-nav flex-column">
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#s2ef-models">S2EF models</a></li>
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#is2re-direct-models">IS2RE Direct models</a></li>
+<li class="toc-h3 nav-item toc-entry"><a class="reference internal nav-link" href="#is2rs">IS2RS</a></li>
 </ul>
 </li>
 </ul>
-
   </nav></div>
 
 </div></div>
diff --git a/core/TRAIN.html b/core/TRAIN.html
index 82d46aa6f..a2c0edf0d 100644
--- a/core/TRAIN.html
+++ b/core/TRAIN.html
@@ -62,7 +62,7 @@
     <link rel="index" title="Index" href="../genindex.html" />
     <link rel="search" title="Search" href="../search.html" />
     <link rel="next" title="Frequently Asked Questions" href="FAQ.html" />
-    <link rel="prev" title="Pretrained OCP models" href="MODELS.html" />
+    <link rel="prev" title="Pretrained OCP model checkpoints" href="MODELS.html" />
   <meta name="viewport" content="width=device-width, initial-scale=1"/>
   <meta name="docsearch:language" content="en"/>
   </head>
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="MODELS.html">Pretrained OCP models</a></li>
-
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+<li class="toctree-l1"><a class="reference internal" href="MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="current nav bd-sidenav">
@@ -1076,7 +1074,7 @@ <h3>Multi-structure Files<a class="headerlink" href="#multi-structure-files" tit
       <i class="fa-solid fa-angle-left"></i>
       <div class="prev-next-info">
         <p class="prev-next-subtitle">previous</p>
-        <p class="prev-next-title">Pretrained OCP models</p>
+        <p class="prev-next-title">Pretrained OCP model checkpoints</p>
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diff --git a/core/datasets/oc20.html b/core/datasets/oc20.html
index 8902c0c5a..776342ed7 100644
--- a/core/datasets/oc20.html
+++ b/core/datasets/oc20.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../MODELS.html">Pretrained OCP models</a></li>
-
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+<li class="toctree-l1"><a class="reference internal" href="../MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
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 <ul class="nav bd-sidenav">
diff --git a/core/datasets/oc22.html b/core/datasets/oc22.html
index 5ca359042..a5f0f3ef9 100644
--- a/core/datasets/oc22.html
+++ b/core/datasets/oc22.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1 current active"><a class="current reference internal" href="#">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../MODELS.html">Pretrained OCP models</a></li>
-
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+<li class="toctree-l1"><a class="reference internal" href="../MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/core/datasets/odac.html b/core/datasets/odac.html
index fa6e62514..faa86798c 100644
--- a/core/datasets/odac.html
+++ b/core/datasets/odac.html
@@ -61,7 +61,7 @@
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     <link rel="index" title="Index" href="../../genindex.html" />
     <link rel="search" title="Search" href="../../search.html" />
-    <link rel="next" title="Pretrained OCP models" href="../MODELS.html" />
+    <link rel="next" title="Pretrained OCP model checkpoints" href="../MODELS.html" />
     <link rel="prev" title="Open Catalyst 2022 (OC22)" href="oc22.html" />
   <meta name="viewport" content="width=device-width, initial-scale=1"/>
   <meta name="docsearch:language" content="en"/>
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1 current active"><a class="current reference internal" href="#">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../MODELS.html">Pretrained OCP models</a></li>
-
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+<li class="toctree-l1"><a class="reference internal" href="../MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
@@ -726,7 +724,7 @@ <h2>Citing ODAC23<a class="headerlink" href="#citing-odac23" title="Link to this
        title="next page">
       <div class="prev-next-info">
         <p class="prev-next-subtitle">next</p>
-        <p class="prev-next-title">Pretrained OCP models</p>
+        <p class="prev-next-title">Pretrained OCP model checkpoints</p>
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       <i class="fa-solid fa-angle-right"></i>
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diff --git a/execution_time.html b/execution_time.html
index e7bf2a48b..aea7b9222 100644
--- a/execution_time.html
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@@ -187,9 +187,7 @@
 
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 <li class="toctree-l1"><a class="reference internal" href="core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="core/MODELS.html">Pretrained OCP models</a></li>
-
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+<li class="toctree-l1"><a class="reference internal" href="core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/genindex.html b/genindex.html
index be2de3103..80357014b 100644
--- a/genindex.html
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@@ -187,9 +187,7 @@
 
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 <li class="toctree-l1"><a class="reference internal" href="core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="core/MODELS.html">Pretrained OCP models</a></li>
-
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+<li class="toctree-l1"><a class="reference internal" href="core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/index.html b/index.html
index 07ba04b47..b2e0945fe 100644
--- a/index.html
+++ b/index.html
@@ -189,9 +189,7 @@
 
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 <li class="toctree-l1"><a class="reference internal" href="core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/legacy_tutorials/OCP_Tutorial.html b/legacy_tutorials/OCP_Tutorial.html
index 3742f0401..c0aeab55c 100644
--- a/legacy_tutorials/OCP_Tutorial.html
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@@ -190,9 +190,7 @@
 
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 <li class="toctree-l1"><a class="reference internal" href="../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP models</a></li>
-
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+<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
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diff --git a/legacy_tutorials/data_preprocessing.html b/legacy_tutorials/data_preprocessing.html
index 8084892a8..710b31aee 100644
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@@ -188,9 +188,7 @@
 
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-<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP models</a></li>
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-
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 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
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diff --git a/legacy_tutorials/data_visualization.html b/legacy_tutorials/data_visualization.html
index 606bf63e0..9e8c6dfc2 100644
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-<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP models</a></li>
-
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+<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
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diff --git a/legacy_tutorials/legacy_tutorials.html b/legacy_tutorials/legacy_tutorials.html
index 384c192a8..0efd0a6dc 100644
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-<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP models</a></li>
-
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+<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
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 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
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diff --git a/legacy_tutorials/lmdb_dataset_creation.html b/legacy_tutorials/lmdb_dataset_creation.html
index c672c2991..be6c7c14e 100644
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@@ -188,9 +188,7 @@
 
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-<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP models</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
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 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
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-<li class="toctree-l1"><a class="reference internal" href="core/MODELS.html">Pretrained OCP models</a></li>
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literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.so3</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.trainers.energy_trainer</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.trainers.forces_trainer</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.trainers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.trainers.lr_scheduler</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.transformer_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.equiformer_v2.wigner</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.escn.escn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.escn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.escn.so3</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.gemnet</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.initializers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.atom_update_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.base_layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.basis_utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.efficient</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.embedding_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.interaction_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.radial_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.spherical_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.gemnet</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.initializers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.atom_update_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.base_layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.basis_utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.efficient</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.embedding_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.interaction_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.radial_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.spherical_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.gemnet_oc</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.initializers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.interaction_indices</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.atom_update_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.base_layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.basis_utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.efficient</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.embedding_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.force_scaler</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.interaction_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.radial_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.spherical_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.painn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.painn.painn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.painn.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.schnet</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn.sampling</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn.scn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn.smearing</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn.spherical_harmonics</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.utils.activations</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.utils.basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.evaluator</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.exponential_moving_average</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.loss</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.normalizer</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling.compat</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling.fit</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling.scale_factor</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling.util</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scheduler</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.transforms</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.preprocessing.atoms_to_graphs</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.preprocessing</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.tasks</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.tasks.task</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.trainers.base_trainer</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.trainers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.trainers.ocp_trainer</span></code>", "Frequently Asked Questions", "Installation", "License", "Pretrained OCP models", "Training and evaluating models on OCP datasets", "Open Catalyst 2020 (OC20)", "Open Catalyst 2022 (OC22)", "Open Direct Air Capture 2023 (ODAC23)", "Notebook execution times", "<code class=\"docutils literal notranslate\"><span class=\"pre\">ocp</span></code> by Open Catalyst Project", "Open Catalyst Project Tutorial Notebook", "OCP Data Preprocessing Tutorial", "OCP Data Visualization", "Legacy [deprecated] Tutorials", "OCP LMDB Dataset Tutorial", "Using OCP to enumerate adsorbates on catalyst surfaces", "Using OCP to enumerate adsorbates on alloy catalyst surfaces", "Screening catalysts with OCP", "Simple simulations using the OCP ASE calculator", "Advanced OCP usage", "Working with embeddings", "Fine-tuning with Python", "Advanced example: Fine-tuning", "Mass inference", "Fine tuning a model", "Common gotchas with OCP", "Intro and background on OCP and DFT", "Open Catalyst Intro Series", "Technical presentations"], "terms": {"thi": [0, 1, 2, 3, 4, 5, 6, 7, 9, 10, 12, 14, 15, 16, 18, 19, 20, 24, 25, 26, 27, 28, 29, 31, 32, 33, 34, 35, 37, 38, 39, 41, 45, 46, 47, 52, 54, 55, 57, 58, 59, 60, 61, 62, 64, 65, 66, 67, 68, 70, 71, 72, 73, 74, 75, 77, 78, 79, 80, 81, 83, 84, 85, 86, 87, 88, 89, 90, 92, 93, 94, 95, 98, 99, 100, 102, 103, 104, 105, 106, 107, 109, 110, 111, 112, 113, 116, 117, 119, 121, 122, 124, 125, 127, 128, 130, 131, 132, 133, 134, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153], "page": [0, 131, 137, 138, 140], "contain": [0, 16, 18, 20, 26, 28, 29, 32, 33, 34, 35, 38, 41, 42, 45, 55, 59, 60, 68, 72, 73, 81, 84, 86, 87, 93, 98, 103, 104, 106, 107, 112, 116, 117, 121, 122, 128, 132, 133, 134, 135, 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47, 52, 53, 55, 68, 81, 98, 100, 103, 116, 117, 121, 122, 125, 126, 127, 138, 140, 151, 154], "metadata_path": [1, 26, 28], "pathlib": [1, 14, 18, 20, 26, 27, 28, 143, 144], "path": [1, 10, 14, 16, 18, 20, 26, 27, 28, 35, 37, 39, 46, 47, 50, 55, 67, 68, 80, 81, 121, 122, 126, 127, 128, 129, 132, 133, 134, 138, 140, 143, 144, 146, 151, 152, 153], "statefuldistributedsampl": 1, "batch_siz": [1, 112, 125, 126, 138, 153], "kwarg": [1, 4, 18, 27, 58, 64, 71, 77, 81, 117], "torch": [1, 2, 4, 14, 18, 20, 26, 28, 29, 32, 33, 34, 35, 38, 40, 41, 42, 43, 44, 45, 49, 50, 51, 52, 54, 55, 57, 58, 59, 61, 62, 64, 65, 66, 67, 68, 70, 71, 72, 74, 75, 77, 78, 79, 80, 81, 83, 84, 85, 86, 88, 89, 90, 92, 93, 94, 95, 98, 99, 100, 102, 103, 104, 105, 106, 107, 109, 110, 112, 113, 114, 116, 117, 118, 119, 121, 122, 125, 126, 128, 132, 138, 142, 148, 153], "distributedsampl": 1, "more": [1, 4, 20, 26, 35, 128, 132, 133, 138, 139, 140, 143, 144, 146, 148, 152, 153], "fine": [1, 37, 39, 144, 146, 148, 151, 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What should I do?": [[128, "i-m-trying-to-run-gemnet-oc-gemnet-dt-but-it-throws-an-error-that-scaling-factors-are-not-fitted-what-should-i-do"]], "I\u2019m trying to run GemNet-OC on my data, but it errors out on sph_basis = self.spherical_basis(cos\u03c6_cab, \u03b8_cabd).": [[128, "i-m-trying-to-run-gemnet-oc-on-my-data-but-it-errors-out-on-sph-basis-self-spherical-basis-cos-cab-cabd"]], "Installation": [[129, "installation"], [137, "installation"]], "GPU machines": [[129, "gpu-machines"]], "CPU-only machines": [[129, "cpu-only-machines"]], "License": [[130, "license"], [137, "license"]], "Pretrained OCP models": [[131, "pretrained-ocp-models"]], "Open Catalyst 2020 (OC20)": [[131, "open-catalyst-2020-oc20"], [133, "open-catalyst-2020-oc20"]], "S2EF models: optimized for EFwT": [[131, "s2ef-models-optimized-for-efwt"]], "S2EF models: optimized for force only": [[131, "s2ef-models-optimized-for-force-only"]], "IS2RE models": [[131, "is2re-models"]], "Open Catalyst 2022 (OC22)": [[131, "open-catalyst-2022-oc22"], [134, "open-catalyst-2022-oc22"]], "S2EF-Total models": [[131, "s2ef-total-models"]], "Open Direct Air Capture 2023 (ODAC23)": [[131, "open-direct-air-capture-2023-odac23"], [135, "open-direct-air-capture-2023-odac23"]], "S2EF models": [[131, "s2ef-models"]], "IS2RE Direct models": [[131, "is2re-direct-models"]], "IS2RS": [[131, "is2rs"]], "Training and evaluating models on OCP datasets": [[132, "training-and-evaluating-models-on-ocp-datasets"]], "Getting Started": [[132, "getting-started"]], "OC20": [[132, "oc20"]], "Initial Structure to Relaxed Energy prediction (IS2RE)": [[132, "initial-structure-to-relaxed-energy-prediction-is2re"]], "IS2RE Relaxations": [[132, "is2re-relaxations"]], "Structure to Energy and Forces (S2EF)": [[132, "structure-to-energy-and-forces-s2ef"]], "Training OC20 models with total energies (IS2RE/S2EF)": [[132, "training-oc20-models-with-total-energies-is2re-s2ef"]], "Overriding YAML config parameters from the command line": [[132, "overriding-yaml-config-parameters-from-the-command-line"]], "Initial Structure to Relaxed Structure (IS2RS)": [[132, "initial-structure-to-relaxed-structure-is2rs"]], "Create EvalAI OC20 submission files": [[132, "create-evalai-oc20-submission-files"]], "S2EF/IS2RE:": [[132, "s2ef-is2re"]], "IS2RS:": [[132, "is2rs"]], "OC22": [[132, "oc22"]], "Initial Structure to Total Relaxed Energy (IS2RE-Total)": [[132, "initial-structure-to-total-relaxed-energy-is2re-total"]], "Structure to Total Energy and Forces (S2EF-Total)": [[132, "structure-to-total-energy-and-forces-s2ef-total"]], "Joint Training": [[132, "joint-training"]], "Create EvalAI OC22 submission files": [[132, "create-evalai-oc22-submission-files"]], "S2EF-Total/IS2RE-Total:": [[132, "s2ef-total-is2re-total"]], "Using Your Own Data": [[132, "using-your-own-data"]], "Writing an LMDB": [[132, "writing-an-lmdb"]], "Using an ASE Database": [[132, "using-an-ase-database"]], "Using ASE-Readable Files": [[132, "using-ase-readable-files"]], "Single-Structure Files": [[132, "single-structure-files"]], "Multi-structure Files": [[132, "multi-structure-files"]], "Download and preprocess the dataset": [[133, "download-and-preprocess-the-dataset"]], "Structure to Energy and Forces (S2EF) task": [[133, "structure-to-energy-and-forces-s2ef-task"], [135, "structure-to-energy-and-forces-s2ef-task"]], "Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks": [[133, "initial-structure-to-relaxed-structure-is2rs-and-initial-structure-to-relaxed-energy-is2re-tasks"]], "Relaxation Trajectories": [[133, "relaxation-trajectories"], [134, "relaxation-trajectories"]], "Adsorbate+catalyst system trajectories (optional download)": [[133, "adsorbate-catalyst-system-trajectories-optional-download"]], "Per-adsorbate trajectories (optional download)": [[133, "per-adsorbate-trajectories-optional-download"]], "Catalyst system trajectories (optional download)": [[133, "catalyst-system-trajectories-optional-download"]], "Bader charge data": [[133, "bader-charge-data"]], "OC20 mappings": [[133, "oc20-mappings"]], "Data mapping information": [[133, "data-mapping-information"], [134, "data-mapping-information"]], "Adsorbate-catalyst system to catalyst system mapping information": [[133, "adsorbate-catalyst-system-to-catalyst-system-mapping-information"]], "Dataset changelog": [[133, "dataset-changelog"]], "September 2021": [[133, "september-2021"]], "March 2021": [[133, "march-2021"]], "Version 2, Feb 2021": [[133, "version-2-feb-2021"]], "Version 1, Oct 2020": [[133, "version-1-oct-2020"]], "Citing OC20": [[133, "citing-oc20"]], "Per-adsorbate trajectories": [[133, "per-adsorbate-trajectories"]], "Structure to Total Energy and Forces (S2EF-Total) task": [[134, "structure-to-total-energy-and-forces-s2ef-total-task"]], "Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Total Energy (IS2RE-Total) tasks": [[134, "initial-structure-to-relaxed-structure-is2rs-and-initial-structure-to-relaxed-total-energy-is2re-total-tasks"]], "System trajectories (optional download)": [[134, "system-trajectories-optional-download"]], "OC22 Mappings": [[134, "oc22-mappings"]], "": [[134, "id1"], [134, "id2"]], "OC20 reference information": [[134, "oc20-reference-information"]], "Citing OC22": [[134, "citing-oc22"]], "Initial Structure to Relaxed Structure (IS2RS) / Relaxed Energy (IS2RE) tasks": [[135, "initial-structure-to-relaxed-structure-is2rs-relaxed-energy-is2re-tasks"]], "DDEC Charges": [[135, "ddec-charges"]], "Citing ODAC23": [[135, "citing-odac23"]], "Notebook execution times": [[136, "notebook-execution-times"]], "ocp by Open Catalyst Project": [[137, "ocp-by-open-catalyst-project"]], "Download data": [[137, "download-data"]], "Train and evaluate models": [[137, "train-and-evaluate-models"]], "Pretrained model weights": [[137, "pretrained-model-weights"]], "Discussion": [[137, "discussion"]], "Acknowledgements": [[137, "acknowledgements"]], "Citing ocp": [[137, "citing-ocp"]], "Open Catalyst Project Tutorial Notebook": [[138, "open-catalyst-project-tutorial-notebook"]], "Table of Contents": [[138, "table-of-contents"]], "Background <a name=\"background\"></a>": [[138, "background"]], "Objective <a name=\"objective\"></a>": [[138, "objective"]], "Climate Impact": [[138, "climate-impact"]], "Target Audience": [[138, "target-audience"]], "Background & Prerequisites": [[138, "background-prerequisites"]], "Background References": [[138, "background-references"]], "Software Requirements": [[138, "software-requirements"]], "Dataset Overview": [[138, "dataset-overview"]], "Tutorial Use": [[138, "tutorial-use"]], "Data Download [~1min] <a name=\"download\"></a>": [[138, "data-download-1min"]], "Data Visualization <a name=\"visual\"></a>": [[138, "data-visualization"]], "Understanding the data": [[138, "understanding-the-data"], [140, "understanding-the-data"]], "Generating sample data": [[138, "generating-sample-data"], [140, "generating-sample-data"]], "Structural relaxations": [[138, "structural-relaxations"]], "Reading a trajectory": [[138, "reading-a-trajectory"], [140, "reading-a-trajectory"]], "Viewing a trajectory": [[138, "viewing-a-trajectory"], [140, "viewing-a-trajectory"]], "Data contents <a name=\"contents\"></a>": [[138, "data-contents"]], "Atomic numbers": [[138, "atomic-numbers"], [140, "atomic-numbers"]], "Atomic symbols": [[138, "atomic-symbols"], [140, "atomic-symbols"]], "Unit cell": [[138, "unit-cell"], [140, "unit-cell"]], "Periodic boundary conditions (PBC)": [[138, "periodic-boundary-conditions-pbc"], [140, "periodic-boundary-conditions-pbc"]], "Tags": [[138, "tags"], [140, "tags"]], "Fixed atoms constraint": [[138, "fixed-atoms-constraint"], [140, "fixed-atoms-constraint"]], "Adsorption energy": [[138, "adsorption-energy"]], "Plot energy profile of toy trajectory": [[138, "plot-energy-profile-of-toy-trajectory"]], "Force": [[138, "force"]], "Interacting with the OC20 datasets": [[138, "interacting-with-the-oc20-datasets"]], "Additional Resources": [[138, "additional-resources"]], "Tasks": [[138, "tasks"]], "Structure to Energy and Forces (S2EF) <a name=\"s2ef\"></a>": [[138, "structure-to-energy-and-forces-s2ef"]], "Steps for training an S2EF model": [[138, "steps-for-training-an-s2ef-model"]], "Imports": [[138, "imports"], [138, "id1"], [138, "id8"], [138, "id13"]], "Dataset": [[138, "dataset"], [138, "id2"], [138, "id9"]], "Normalize data": [[138, "normalize-data"], [138, "id3"]], "Define the Config": [[138, "define-the-config"], [138, "id4"], [138, "id10"]], "Create the trainer": [[138, "create-the-trainer"], [138, "id11"]], "Train the model": [[138, "train-the-model"]], "Validate the model": [[138, "validate-the-model"]], "Load the best checkpoint": [[138, "load-the-best-checkpoint"], [138, "id7"], [138, "id12"]], "Run on the test set": [[138, "run-on-the-test-set"]], "Initial Structure to Relaxed Energy (IS2RE) <a name=\"is2re\"></a>": [[138, "initial-structure-to-relaxed-energy-is2re"]], "Steps for training an IS2RE model": [[138, "steps-for-training-an-is2re-model"]], "Train the Model": [[138, "id5"]], "Validate the Model": [[138, "id6"]], "Test the model": [[138, "test-the-model"]], "Initial Structure to Relaxed Structure (IS2RS) <a name=\"is2rs\"></a>": [[138, "initial-structure-to-relaxed-structure-is2rs"]], "Steps for making IS2RS predictions": [[138, "steps-for-making-is2rs-predictions"]], "Download pretrained checkpoint": [[138, "download-pretrained-checkpoint"], [138, "id14"]], "Run relaxations": [[138, "run-relaxations"]], "Visualize ML-driven relaxations": [[138, "visualize-ml-driven-relaxations"]], "Model development <a name=\"model-dev\"></a>": [[138, "model-development"]], "Atom and Edge Embeddings": [[138, "atom-and-edge-embeddings"]], "Message passing": [[138, "message-passing"]], "Training the model": [[138, "training-the-model"]], "Incorporating triplets and training GemNet-T": [[138, "incorporating-triplets-and-training-gemnet-t"]], "(Optional) OCP Calculator <a name=\"calc\"></a>": [[138, "optional-ocp-calculator"]], "Using the OCP Calculator": [[138, "using-the-ocp-calculator"]], "(Optional) Creating your own LMDBs for use in the OCP repository": [[138, "optional-creating-your-own-lmdbs-for-use-in-the-ocp-repository"]], "Initial Structure to Relaxed Energy (IS2RE) LMDBs": [[138, "initial-structure-to-relaxed-energy-is2re-lmdbs"]], "Structure to Energy and Forces (S2EF) LMDBs": [[138, "structure-to-energy-and-forces-s2ef-lmdbs"], [142, "structure-to-energy-and-forces-s2ef-lmdbs"]], "Running on command line [Preferred way to train models] <a name=\"cmd\"></a>": [[138, "running-on-command-line-preferred-way-to-train-models"]], "Limitations <a name=\"limit\"></a>": [[138, "limitations"]], "Next Steps <a name=\"steps\"></a>": [[138, "next-steps"]], "References": [[138, "references"]], "OCP Data Preprocessing Tutorial": [[139, "ocp-data-preprocessing-tutorial"]], "Generate toy dataset: Relaxation of CO on Cu": [[139, "generate-toy-dataset-relaxation-of-co-on-cu"], [142, "generate-toy-dataset-relaxation-of-co-on-cu"]], "Convert Atoms object to Data object": [[139, "convert-atoms-object-to-data-object"]], "Adding additional info to your Data objects": [[139, "adding-additional-info-to-your-data-objects"]], "OCP Data Visualization": [[140, "ocp-data-visualization"]], "Saving a trajectory video": [[140, "saving-a-trajectory-video"]], "Data contents": [[140, "data-contents"]], "Energy": [[140, "energy"]], "Forces": [[140, "forces"]], "Resources": [[140, "resources"]], "Legacy [deprecated] Tutorials": [[141, "legacy-deprecated-tutorials"]], "OCP LMDB Dataset Tutorial": [[142, "ocp-lmdb-dataset-tutorial"]], "Initial Structure to Relaxed Energy/Structure (IS2RE/IS2RS) LMDBs": [[142, "initial-structure-to-relaxed-energy-structure-is2re-is2rs-lmdbs"]], "Initialize AtomsToGraph feature extractor": [[142, "initialize-atomstograph-feature-extractor"]], "Initialize LMDB file": [[142, "initialize-lmdb-file"]], "Write data to LMDB": [[142, "write-data-to-lmdb"]], "Advanced usage": [[142, "advanced-usage"]], "Interacting with the LMDBs": [[142, "interacting-with-the-lmdbs"]], "Using OCP to enumerate adsorbates on catalyst surfaces": [[143, "using-ocp-to-enumerate-adsorbates-on-catalyst-surfaces"]], "Introduction": [[143, "introduction"], [144, "introduction"], [154, "introduction"]], "Enumerate the adsorbate-slab configurations to run relaxations on": [[143, "enumerate-the-adsorbate-slab-configurations-to-run-relaxations-on"], [144, "enumerate-the-adsorbate-slab-configurations-to-run-relaxations-on"]], "Work out a single example": [[143, "work-out-a-single-example"], [144, "work-out-a-single-example"]], "Run an ML relaxation": [[143, "run-an-ml-relaxation"], [144, "run-an-ml-relaxation"]], "Run all the systems": [[143, "run-all-the-systems"], [144, "run-all-the-systems"]], "Parse the trajectories and post-process": [[143, "parse-the-trajectories-and-post-process"], [144, "parse-the-trajectories-and-post-process"]], "Make parity plots for values obtained by ML v. reported in the paper": [[143, "make-parity-plots-for-values-obtained-by-ml-v-reported-in-the-paper"], [144, "make-parity-plots-for-values-obtained-by-ml-v-reported-in-the-paper"]], "Make figure 6b and compare to literature results": [[143, "make-figure-6b-and-compare-to-literature-results"], [144, "make-figure-6b-and-compare-to-literature-results"]], "Using OCP to enumerate adsorbates on alloy catalyst surfaces": [[144, "using-ocp-to-enumerate-adsorbates-on-alloy-catalyst-surfaces"]], "Next steps": [[144, "next-steps"], [146, "next-steps"], [152, "next-steps"]], "Screening catalysts with OCP": [[145, "screening-catalysts-with-ocp"]], "Simple simulations using the OCP ASE calculator": [[146, "simple-simulations-using-the-ocp-ase-calculator"]], "Calculating adsorption energies": [[146, "calculating-adsorption-energies"]], "Exercises": [[146, "exercises"], [146, "id1"]], "Trends in adsorption energies across metals.": [[146, "trends-in-adsorption-energies-across-metals"]], "Site correlations": [[146, "site-correlations"]], "Convergence study": [[146, "convergence-study"]], "Effects of number of layers": [[146, "effects-of-number-of-layers"]], "Effects of relaxation": [[146, "effects-of-relaxation"]], "Unit cell size": [[146, "unit-cell-size"]], "Summary": [[146, "summary"]], "Advanced OCP usage": [[147, "advanced-ocp-usage"]], "Working with embeddings": [[148, "working-with-embeddings"]], "A diagnostic example": [[148, "a-diagnostic-example"]], "Bulk Cu equation of state example": [[148, "bulk-cu-equation-of-state-example"]], "A clustering example": [[148, "a-clustering-example"]], "Clustering individual atoms": [[148, "clustering-individual-atoms"]], "A simple vector search example": [[148, "a-simple-vector-search-example"]], "Fine-tuning with Python": [[149, "fine-tuning-with-python"]], "Split the data into train, test, val sets": [[149, "split-the-data-into-train-test-val-sets"]], "Setup the training code": [[149, "setup-the-training-code"]], "Setup the training task": [[149, "setup-the-training-task"]], "Run the training task": [[149, "run-the-training-task"]], "Advanced example: Fine-tuning": [[150, "advanced-example-fine-tuning"]], "Mass inference": [[151, "mass-inference"]], "The ASE calculator way": [[151, "the-ase-calculator-way"]], "Comparing ASE calculator and main.py": [[151, "comparing-ase-calculator-and-main-py"]], "Fine tuning a model": [[152, "fine-tuning-a-model"]], "Fine tuning the checkpoint": [[152, "fine-tuning-the-checkpoint"]], "Make the train, test, val splits": [[152, "make-the-train-test-val-splits"]], "Setting up the configuration yaml file": [[152, "setting-up-the-configuration-yaml-file"]], "Running the training job": [[152, "running-the-training-job"]], "Common gotchas with OCP": [[153, "common-gotchas-with-ocp"]], "OutOfMemoryError": [[153, "outofmemoryerror"]], "I want the energy of a gas phase atom": [[153, "i-want-the-energy-of-a-gas-phase-atom"]], "I get wildly different energies from the different models": [[153, "i-get-wildly-different-energies-from-the-different-models"]], "Miscellaneous warnings": [[153, "miscellaneous-warnings"]], "Unrecognized arguments": [[153, "unrecognized-arguments"]], "Unable to identify OCP trainer": [[153, "unable-to-identify-ocp-trainer"]], "Request entity too large - can\u2019t save your Notebook": [[153, "request-entity-too-large-can-t-save-your-notebook"]], "You need at least four atoms for molecules with some models": [[153, "you-need-at-least-four-atoms-for-molecules-with-some-models"]], "To tag or not?": [[153, "to-tag-or-not"]], "Stochastic simulation results": [[153, "stochastic-simulation-results"]], "The forces don\u2019t sum to zero": [[153, "the-forces-don-t-sum-to-zero"]], "Intro and background on OCP and DFT": [[154, "intro-and-background-on-ocp-and-dft"]], "Abstract": [[154, "abstract"]], "Walkthrough video": [[154, "walkthrough-video"]], "Datasets / Tasks": [[154, "datasets-tasks"]], "Checkpoints": [[154, "checkpoints"]], "Goals for this tutorial": [[154, "goals-for-this-tutorial"]], "About the compute environment": [[154, "about-the-compute-environment"]], "Open Catalyst Intro Series": [[155, "open-catalyst-intro-series"]], "Technical presentations": [[156, "technical-presentations"]]}, "indexentries": {"balancedbatchsampler (class in ocpmodels.common.data_parallel)": [[1, "ocpmodels.common.data_parallel.BalancedBatchSampler"]], "ocpcollater (class in ocpmodels.common.data_parallel)": [[1, "ocpmodels.common.data_parallel.OCPCollater"]], "statefuldistributedsampler (class in ocpmodels.common.data_parallel)": [[1, "ocpmodels.common.data_parallel.StatefulDistributedSampler"]], "_hasmetadata (class in ocpmodels.common.data_parallel)": [[1, "ocpmodels.common.data_parallel._HasMetadata"]], "__call__() 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"jn_zeros() (in module ocpmodels.models.gemnet_gp.layers.basis_utils)": [[73, "ocpmodels.models.gemnet_gp.layers.basis_utils.Jn_zeros"]], "associated_legendre_polynomials() (in module ocpmodels.models.gemnet_gp.layers.basis_utils)": [[73, "ocpmodels.models.gemnet_gp.layers.basis_utils.associated_legendre_polynomials"]], "bessel_basis() (in module ocpmodels.models.gemnet_gp.layers.basis_utils)": [[73, "ocpmodels.models.gemnet_gp.layers.basis_utils.bessel_basis"]], "ocpmodels.models.gemnet_gp.layers.basis_utils": [[73, "module-ocpmodels.models.gemnet_gp.layers.basis_utils"]], "real_sph_harm() (in module ocpmodels.models.gemnet_gp.layers.basis_utils)": [[73, "ocpmodels.models.gemnet_gp.layers.basis_utils.real_sph_harm"]], "sph_harm_prefactor() (in module ocpmodels.models.gemnet_gp.layers.basis_utils)": [[73, "ocpmodels.models.gemnet_gp.layers.basis_utils.sph_harm_prefactor"]], "spherical_bessel_formulas() (in module ocpmodels.models.gemnet_gp.layers.basis_utils)": [[73, "ocpmodels.models.gemnet_gp.layers.basis_utils.spherical_bessel_formulas"]], "efficientinteractionbilinear (class in ocpmodels.models.gemnet_gp.layers.efficient)": [[74, "ocpmodels.models.gemnet_gp.layers.efficient.EfficientInteractionBilinear"]], "efficientinteractiondownprojection (class in ocpmodels.models.gemnet_gp.layers.efficient)": [[74, "ocpmodels.models.gemnet_gp.layers.efficient.EfficientInteractionDownProjection"]], "forward() (ocpmodels.models.gemnet_gp.layers.efficient.efficientinteractionbilinear method)": [[74, "ocpmodels.models.gemnet_gp.layers.efficient.EfficientInteractionBilinear.forward"]], "forward() (ocpmodels.models.gemnet_gp.layers.efficient.efficientinteractiondownprojection method)": [[74, "ocpmodels.models.gemnet_gp.layers.efficient.EfficientInteractionDownProjection.forward"]], "ocpmodels.models.gemnet_gp.layers.efficient": [[74, "module-ocpmodels.models.gemnet_gp.layers.efficient"]], "reset_parameters() 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"ocpmodels.models.gemnet_gp.layers.embedding_block.EdgeEmbedding.forward"]], "ocpmodels.models.gemnet_gp.layers.embedding_block": [[75, "module-ocpmodels.models.gemnet_gp.layers.embedding_block"]], "ocpmodels.models.gemnet_gp.layers": [[76, "module-ocpmodels.models.gemnet_gp.layers"]], "interactionblocktripletsonly (class in ocpmodels.models.gemnet_gp.layers.interaction_block)": [[77, "ocpmodels.models.gemnet_gp.layers.interaction_block.InteractionBlockTripletsOnly"]], "tripletinteraction (class in ocpmodels.models.gemnet_gp.layers.interaction_block)": [[77, "ocpmodels.models.gemnet_gp.layers.interaction_block.TripletInteraction"]], "forward() (ocpmodels.models.gemnet_gp.layers.interaction_block.interactionblocktripletsonly method)": [[77, "ocpmodels.models.gemnet_gp.layers.interaction_block.InteractionBlockTripletsOnly.forward"]], "forward() (ocpmodels.models.gemnet_gp.layers.interaction_block.tripletinteraction method)": [[77, "ocpmodels.models.gemnet_gp.layers.interaction_block.TripletInteraction.forward"]], "ocpmodels.models.gemnet_gp.layers.interaction_block": [[77, "module-ocpmodels.models.gemnet_gp.layers.interaction_block"]], "bernsteinbasis (class in ocpmodels.models.gemnet_gp.layers.radial_basis)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.BernsteinBasis"]], "exponentialenvelope (class in ocpmodels.models.gemnet_gp.layers.radial_basis)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.ExponentialEnvelope"]], "polynomialenvelope (class in ocpmodels.models.gemnet_gp.layers.radial_basis)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.PolynomialEnvelope"]], "radialbasis (class in ocpmodels.models.gemnet_gp.layers.radial_basis)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.RadialBasis"]], "sphericalbesselbasis (class in ocpmodels.models.gemnet_gp.layers.radial_basis)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.SphericalBesselBasis"]], "forward() (ocpmodels.models.gemnet_gp.layers.radial_basis.bernsteinbasis method)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.BernsteinBasis.forward"]], "forward() (ocpmodels.models.gemnet_gp.layers.radial_basis.exponentialenvelope method)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.ExponentialEnvelope.forward"]], "forward() (ocpmodels.models.gemnet_gp.layers.radial_basis.polynomialenvelope method)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.PolynomialEnvelope.forward"]], "forward() (ocpmodels.models.gemnet_gp.layers.radial_basis.radialbasis method)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.RadialBasis.forward"]], "forward() (ocpmodels.models.gemnet_gp.layers.radial_basis.sphericalbesselbasis method)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.SphericalBesselBasis.forward"]], "ocpmodels.models.gemnet_gp.layers.radial_basis": [[78, "module-ocpmodels.models.gemnet_gp.layers.radial_basis"]], "circularbasislayer (class in ocpmodels.models.gemnet_gp.layers.spherical_basis)": [[79, "ocpmodels.models.gemnet_gp.layers.spherical_basis.CircularBasisLayer"]], "forward() (ocpmodels.models.gemnet_gp.layers.spherical_basis.circularbasislayer method)": [[79, "ocpmodels.models.gemnet_gp.layers.spherical_basis.CircularBasisLayer.forward"]], "ocpmodels.models.gemnet_gp.layers.spherical_basis": [[79, "module-ocpmodels.models.gemnet_gp.layers.spherical_basis"]], "calculate_interatomic_vectors() (in module ocpmodels.models.gemnet_gp.utils)": [[80, "ocpmodels.models.gemnet_gp.utils.calculate_interatomic_vectors"]], "inner_product_normalized() (in module ocpmodels.models.gemnet_gp.utils)": [[80, "ocpmodels.models.gemnet_gp.utils.inner_product_normalized"]], "mask_neighbors() (in module ocpmodels.models.gemnet_gp.utils)": [[80, "ocpmodels.models.gemnet_gp.utils.mask_neighbors"]], "ocpmodels.models.gemnet_gp.utils": [[80, "module-ocpmodels.models.gemnet_gp.utils"]], "ragged_range() (in module ocpmodels.models.gemnet_gp.utils)": [[80, "ocpmodels.models.gemnet_gp.utils.ragged_range"]], "read_json() (in module ocpmodels.models.gemnet_gp.utils)": [[80, "ocpmodels.models.gemnet_gp.utils.read_json"]], "read_value_json() (in module ocpmodels.models.gemnet_gp.utils)": [[80, "ocpmodels.models.gemnet_gp.utils.read_value_json"]], "repeat_blocks() (in module ocpmodels.models.gemnet_gp.utils)": [[80, "ocpmodels.models.gemnet_gp.utils.repeat_blocks"]], "update_json() (in module ocpmodels.models.gemnet_gp.utils)": [[80, "ocpmodels.models.gemnet_gp.utils.update_json"]], "write_json() (in module ocpmodels.models.gemnet_gp.utils)": [[80, "ocpmodels.models.gemnet_gp.utils.write_json"]], "gemnetoc (class in ocpmodels.models.gemnet_oc.gemnet_oc)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC"]], "calculate_quad_angles() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.calculate_quad_angles"]], "forward() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.forward"]], "generate_graph_dict() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.generate_graph_dict"]], "get_bases() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.get_bases"]], "get_graphs_and_indices() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.get_graphs_and_indices"]], "init_basis_functions() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.init_basis_functions"]], "init_shared_basis_layers() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.init_shared_basis_layers"]], "num_params (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc property)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.num_params"]], "ocpmodels.models.gemnet_oc.gemnet_oc": [[81, "module-ocpmodels.models.gemnet_oc.gemnet_oc"]], "select_symmetric_edges() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.select_symmetric_edges"]], "set_cutoffs() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.set_cutoffs"]], "set_max_neighbors() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.set_max_neighbors"]], "subselect_edges() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.subselect_edges"]], "subselect_graph() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.subselect_graph"]], "symmetrize_edges() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.symmetrize_edges"]], "ocpmodels.models.gemnet_oc": [[82, "module-ocpmodels.models.gemnet_oc"]], "_standardize() (in module ocpmodels.models.gemnet_oc.initializers)": [[83, "ocpmodels.models.gemnet_oc.initializers._standardize"]], "get_initializer() (in module ocpmodels.models.gemnet_oc.initializers)": [[83, "ocpmodels.models.gemnet_oc.initializers.get_initializer"]], "grid_init() (in module ocpmodels.models.gemnet_oc.initializers)": [[83, "ocpmodels.models.gemnet_oc.initializers.grid_init"]], "he_orthogonal_init() (in module ocpmodels.models.gemnet_oc.initializers)": [[83, "ocpmodels.models.gemnet_oc.initializers.he_orthogonal_init"]], "log_grid_init() (in module ocpmodels.models.gemnet_oc.initializers)": [[83, "ocpmodels.models.gemnet_oc.initializers.log_grid_init"]], "ocpmodels.models.gemnet_oc.initializers": [[83, "module-ocpmodels.models.gemnet_oc.initializers"]], "get_mixed_triplets() (in module ocpmodels.models.gemnet_oc.interaction_indices)": [[84, "ocpmodels.models.gemnet_oc.interaction_indices.get_mixed_triplets"]], "get_quadruplets() (in module ocpmodels.models.gemnet_oc.interaction_indices)": [[84, "ocpmodels.models.gemnet_oc.interaction_indices.get_quadruplets"]], "get_triplets() (in module ocpmodels.models.gemnet_oc.interaction_indices)": [[84, "ocpmodels.models.gemnet_oc.interaction_indices.get_triplets"]], "ocpmodels.models.gemnet_oc.interaction_indices": [[84, "module-ocpmodels.models.gemnet_oc.interaction_indices"]], "atomupdateblock (class in ocpmodels.models.gemnet_oc.layers.atom_update_block)": [[85, "ocpmodels.models.gemnet_oc.layers.atom_update_block.AtomUpdateBlock"]], "outputblock (class in ocpmodels.models.gemnet_oc.layers.atom_update_block)": [[85, "ocpmodels.models.gemnet_oc.layers.atom_update_block.OutputBlock"]], "forward() (ocpmodels.models.gemnet_oc.layers.atom_update_block.atomupdateblock method)": [[85, "ocpmodels.models.gemnet_oc.layers.atom_update_block.AtomUpdateBlock.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.atom_update_block.outputblock method)": [[85, "ocpmodels.models.gemnet_oc.layers.atom_update_block.OutputBlock.forward"]], "get_mlp() (ocpmodels.models.gemnet_oc.layers.atom_update_block.atomupdateblock method)": [[85, "ocpmodels.models.gemnet_oc.layers.atom_update_block.AtomUpdateBlock.get_mlp"]], "ocpmodels.models.gemnet_oc.layers.atom_update_block": [[85, "module-ocpmodels.models.gemnet_oc.layers.atom_update_block"]], "dense (class in ocpmodels.models.gemnet_oc.layers.base_layers)": [[86, "ocpmodels.models.gemnet_oc.layers.base_layers.Dense"]], "residuallayer (class in ocpmodels.models.gemnet_oc.layers.base_layers)": [[86, "ocpmodels.models.gemnet_oc.layers.base_layers.ResidualLayer"]], "scaledsilu (class in ocpmodels.models.gemnet_oc.layers.base_layers)": [[86, "ocpmodels.models.gemnet_oc.layers.base_layers.ScaledSiLU"]], "forward() (ocpmodels.models.gemnet_oc.layers.base_layers.dense method)": [[86, "ocpmodels.models.gemnet_oc.layers.base_layers.Dense.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.base_layers.residuallayer method)": [[86, "ocpmodels.models.gemnet_oc.layers.base_layers.ResidualLayer.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.base_layers.scaledsilu method)": [[86, "ocpmodels.models.gemnet_oc.layers.base_layers.ScaledSiLU.forward"]], "ocpmodels.models.gemnet_oc.layers.base_layers": [[86, "module-ocpmodels.models.gemnet_oc.layers.base_layers"]], "reset_parameters() (ocpmodels.models.gemnet_oc.layers.base_layers.dense method)": [[86, "ocpmodels.models.gemnet_oc.layers.base_layers.Dense.reset_parameters"]], "jn() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[87, "ocpmodels.models.gemnet_oc.layers.basis_utils.Jn"]], "jn_zeros() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[87, "ocpmodels.models.gemnet_oc.layers.basis_utils.Jn_zeros"]], "associated_legendre_polynomials() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[87, "ocpmodels.models.gemnet_oc.layers.basis_utils.associated_legendre_polynomials"]], "bessel_basis() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[87, "ocpmodels.models.gemnet_oc.layers.basis_utils.bessel_basis"]], "get_sph_harm_basis() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[87, "ocpmodels.models.gemnet_oc.layers.basis_utils.get_sph_harm_basis"]], "ocpmodels.models.gemnet_oc.layers.basis_utils": [[87, "module-ocpmodels.models.gemnet_oc.layers.basis_utils"]], "real_sph_harm() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[87, "ocpmodels.models.gemnet_oc.layers.basis_utils.real_sph_harm"]], "sph_harm_prefactor() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[87, "ocpmodels.models.gemnet_oc.layers.basis_utils.sph_harm_prefactor"]], "spherical_bessel_formulas() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[87, "ocpmodels.models.gemnet_oc.layers.basis_utils.spherical_bessel_formulas"]], "basisembedding (class in ocpmodels.models.gemnet_oc.layers.efficient)": [[88, "ocpmodels.models.gemnet_oc.layers.efficient.BasisEmbedding"]], "efficientinteractionbilinear (class in ocpmodels.models.gemnet_oc.layers.efficient)": [[88, "ocpmodels.models.gemnet_oc.layers.efficient.EfficientInteractionBilinear"]], "forward() (ocpmodels.models.gemnet_oc.layers.efficient.basisembedding method)": [[88, "ocpmodels.models.gemnet_oc.layers.efficient.BasisEmbedding.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.efficient.efficientinteractionbilinear method)": [[88, "ocpmodels.models.gemnet_oc.layers.efficient.EfficientInteractionBilinear.forward"]], "ocpmodels.models.gemnet_oc.layers.efficient": [[88, "module-ocpmodels.models.gemnet_oc.layers.efficient"]], "reset_parameters() (ocpmodels.models.gemnet_oc.layers.efficient.basisembedding method)": [[88, 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"module-ocpmodels.models.gemnet_oc.layers.embedding_block"]], "forcescaler (class in ocpmodels.models.gemnet_oc.layers.force_scaler)": [[90, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler"]], "calc_forces() (ocpmodels.models.gemnet_oc.layers.force_scaler.forcescaler method)": [[90, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler.calc_forces"]], "calc_forces_and_update() (ocpmodels.models.gemnet_oc.layers.force_scaler.forcescaler method)": [[90, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler.calc_forces_and_update"]], "ocpmodels.models.gemnet_oc.layers.force_scaler": [[90, "module-ocpmodels.models.gemnet_oc.layers.force_scaler"]], "scale() (ocpmodels.models.gemnet_oc.layers.force_scaler.forcescaler method)": [[90, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler.scale"]], "unscale() (ocpmodels.models.gemnet_oc.layers.force_scaler.forcescaler method)": [[90, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler.unscale"]], "update() 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docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.escn.escn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.escn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.escn.so3</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.gemnet</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.initializers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.atom_update_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.base_layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.basis_utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.efficient</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.embedding_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.interaction_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.radial_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.layers.spherical_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.gemnet</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.initializers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.atom_update_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.base_layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.basis_utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.efficient</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.embedding_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.interaction_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.radial_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.layers.spherical_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_gp.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.gemnet_oc</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.initializers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.interaction_indices</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.atom_update_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.base_layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.basis_utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.efficient</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.embedding_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.force_scaler</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.interaction_block</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.radial_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.layers.spherical_basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.gemnet_oc.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.painn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.painn.painn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.painn.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.schnet</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn.sampling</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn.scn</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn.smearing</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.scn.spherical_harmonics</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.utils.activations</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.utils.basis</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.models.utils</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.evaluator</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.exponential_moving_average</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.loss</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.normalizer</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling.compat</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling.fit</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling.scale_factor</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scaling.util</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.scheduler</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.modules.transforms</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.preprocessing.atoms_to_graphs</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.preprocessing</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.tasks</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.tasks.task</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.trainers.base_trainer</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.trainers</span></code>", "<code class=\"xref py py-mod docutils literal notranslate\"><span class=\"pre\">ocpmodels.trainers.ocp_trainer</span></code>", "Frequently Asked Questions", "Installation", "License", "Pretrained OCP model checkpoints", "Training and evaluating models on OCP datasets", "Open Catalyst 2020 (OC20)", "Open Catalyst 2022 (OC22)", "Open Direct Air Capture 2023 (ODAC23)", "Notebook execution times", "<code class=\"docutils literal notranslate\"><span class=\"pre\">ocp</span></code> by Open Catalyst Project", "Open Catalyst Project Tutorial Notebook", "OCP Data Preprocessing Tutorial", "OCP Data Visualization", "Legacy [deprecated] Tutorials", "OCP LMDB Dataset Tutorial", "Using OCP to enumerate adsorbates on catalyst surfaces", "Using OCP to enumerate adsorbates on alloy catalyst surfaces", "Screening catalysts with OCP", "Simple simulations using the OCP ASE calculator", "Advanced OCP usage", "Working with embeddings", "Fine-tuning with Python", "Advanced example: Fine-tuning", "Mass inference", "Fine tuning a model", "Common gotchas with OCP", "Intro and background on OCP and DFT", "Open Catalyst Intro Series", "Technical presentations"], "terms": {"thi": [0, 1, 2, 3, 4, 5, 6, 7, 9, 10, 12, 14, 15, 16, 18, 19, 20, 24, 25, 26, 27, 28, 29, 31, 32, 33, 34, 35, 37, 38, 39, 41, 45, 46, 47, 52, 54, 55, 57, 58, 59, 60, 61, 62, 64, 65, 66, 67, 68, 70, 71, 72, 73, 74, 75, 77, 78, 79, 80, 81, 83, 84, 85, 86, 87, 88, 89, 90, 92, 93, 94, 95, 98, 99, 100, 102, 103, 104, 105, 106, 107, 109, 110, 111, 112, 113, 116, 117, 119, 121, 122, 124, 125, 127, 128, 130, 131, 132, 133, 134, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153], "page": [0, 131, 137, 138, 140], "contain": [0, 16, 18, 20, 26, 28, 29, 32, 33, 34, 35, 38, 41, 42, 45, 55, 59, 60, 68, 72, 73, 81, 84, 86, 87, 93, 98, 103, 104, 106, 107, 112, 116, 117, 121, 122, 128, 132, 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25, 26, 28, 29, 31, 32, 33, 45, 46, 47, 52, 54, 55, 57, 58, 59, 60, 61, 62, 64, 65, 66, 67, 68, 70, 71, 72, 73, 74, 75, 77, 78, 79, 80, 81, 83, 84, 85, 86, 87, 88, 89, 90, 92, 93, 94, 95, 98, 99, 100, 102, 103, 104, 105, 106, 107, 109, 111, 113, 121, 122, 124, 125, 126, 127, 131, 132, 133, 138, 142, 152], "tree": [1, 2, 3, 4, 5, 6, 7, 9, 10, 12, 14, 15, 18, 19, 20, 24, 25, 28, 29, 31, 32, 33, 34, 35, 38, 41, 45, 46, 47, 52, 54, 55, 57, 58, 59, 60, 61, 62, 64, 65, 66, 67, 68, 70, 71, 72, 73, 74, 75, 77, 78, 79, 80, 81, 83, 84, 85, 86, 87, 88, 89, 90, 92, 93, 94, 95, 98, 99, 100, 102, 103, 104, 105, 106, 107, 109, 111, 112, 113, 116, 117, 121, 122, 124, 125, 127], "ocpcollat": 1, "otf_graph": [1, 26, 28, 32, 33, 37, 39, 52, 53, 55, 68, 81, 98, 100, 103, 138], "bool": [1, 2, 4, 7, 9, 10, 12, 14, 18, 20, 26, 27, 28, 30, 32, 33, 34, 35, 37, 38, 39, 40, 41, 44, 45, 46, 47, 50, 52, 53, 55, 58, 59, 60, 66, 67, 68, 71, 72, 73, 79, 80, 81, 84, 85, 86, 87, 90, 92, 93, 94, 95, 98, 99, 100, 103, 104, 106, 107, 110, 112, 116, 117, 118, 121, 122, 125, 126, 127, 138, 139], "fals": [1, 2, 4, 9, 12, 14, 18, 20, 26, 27, 28, 33, 34, 35, 37, 39, 44, 46, 47, 50, 52, 53, 55, 59, 60, 66, 67, 68, 72, 73, 79, 80, 81, 84, 86, 87, 92, 93, 94, 95, 98, 99, 100, 103, 107, 110, 118, 121, 122, 125, 126, 127, 131, 132, 138, 139, 140, 142, 143, 144, 146, 148, 149, 151, 152, 153], "__call__": [1, 15, 18, 49, 120], "data_list": [1, 18, 26, 28, 121, 122], "list": [1, 2, 10, 15, 16, 18, 20, 26, 27, 28, 32, 37, 39, 40, 42, 43, 44, 45, 49, 50, 52, 53, 54, 60, 73, 81, 87, 98, 107, 117, 121, 122, 131, 133, 138, 148, 152, 154], "torch_geometr": [1, 14, 18, 19, 26, 28, 98, 100, 120, 121, 122, 138, 139], "data": [1, 2, 4, 14, 15, 16, 18, 19, 20, 26, 27, 28, 29, 32, 33, 35, 37, 39, 52, 53, 55, 67, 68, 80, 81, 98, 100, 103, 120, 121, 122, 125, 126, 141, 143, 144, 146, 148, 150, 151, 152, 154], "batch": [1, 10, 12, 14, 18, 26, 28, 33, 35, 45, 50, 54, 100, 115, 126, 127, 128, 132, 138, 153], "balanced_partit": 1, 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116, 117, 121, 122, 138, 140, 142, 146, 148], "0": [1, 4, 10, 12, 14, 15, 16, 18, 26, 27, 28, 29, 30, 33, 34, 35, 37, 39, 41, 46, 47, 50, 52, 53, 55, 57, 60, 65, 67, 68, 70, 73, 77, 78, 80, 81, 83, 87, 90, 92, 93, 95, 98, 99, 100, 103, 104, 106, 107, 121, 122, 125, 126, 127, 128, 131, 132, 133, 134, 135, 138, 139, 140, 142, 143, 144, 146, 148, 151, 152, 153], "func": [1, 52], "x": [1, 2, 17, 32, 33, 34, 35, 38, 41, 42, 44, 45, 50, 52, 59, 60, 67, 72, 73, 80, 86, 87, 93, 95, 98, 100, 103, 104, 105, 106, 107, 112, 116, 117, 138, 140, 143, 144, 146], "pass": [1, 4, 9, 18, 20, 50, 52, 53, 55, 64, 68, 77, 81, 92, 98, 100, 103, 128, 140, 143, 144, 154], "check": [1, 128, 129, 137, 138, 139, 142, 143, 144, 152, 156], "see": [1, 4, 20, 26, 27, 35, 98, 128, 131, 132, 133, 137, 138, 140, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153], "pep": 1, "544": 1, "detail": [1, 4, 128, 131, 132, 133, 137, 138, 140, 143, 146, 148, 152, 153, 154], "decor": [1, 18], "runtime_check": 1, "act": [1, 9, 33, 42, 45, 52, 54, 103, 106, 107], "simpl": [1, 57, 70, 83, 138, 150, 152, 154], "mind": [1, 20, 26, 153], "runtim": [1, 138], "onli": [1, 12, 18, 20, 26, 34, 46, 47, 55, 60, 68, 73, 81, 84, 87, 88, 92, 98, 126, 127, 132, 134, 138, 139, 140, 143, 144, 146, 148, 149, 151, 152, 153], "presenc": [1, 138], "attribut": [1, 10, 32, 34, 35, 38, 41, 45, 59, 72, 86, 93, 98, 103, 104, 106, 107, 112, 116, 131, 133, 134, 135, 138, 142], "ignor": [1, 10, 26, 28, 29, 153], "signatur": 1, "can": [1, 4, 10, 18, 20, 26, 27, 32, 33, 34, 35, 37, 38, 39, 41, 42, 45, 46, 47, 59, 72, 86, 93, 98, 103, 104, 106, 107, 112, 116, 117, 121, 122, 126, 127, 128, 131, 132, 133, 134, 135, 137, 138, 139, 140, 141, 143, 144, 146, 148, 149, 151, 152, 154, 155], "thei": [1, 4, 10, 18, 84, 132, 138, 140, 142, 143, 144, 146, 148, 151, 152, 153, 154], "genproto": 1, "t": [1, 4, 9, 10, 20, 26, 37, 39, 55, 64, 67, 68, 77, 80, 81, 95, 128, 140, 143, 144, 146, 148, 152], "properti": [1, 10, 20, 22, 26, 27, 32, 33, 37, 39, 46, 47, 52, 53, 55, 68, 81, 98, 100, 103, 116, 117, 121, 122, 125, 126, 127, 138, 140, 151, 154], "metadata_path": [1, 26, 28], "pathlib": [1, 14, 18, 20, 26, 27, 28, 143, 144], "path": [1, 10, 14, 16, 18, 20, 26, 27, 28, 35, 37, 39, 46, 47, 50, 55, 67, 68, 80, 81, 121, 122, 126, 127, 128, 129, 132, 133, 134, 138, 140, 143, 144, 146, 151, 152, 153], "statefuldistributedsampl": 1, "batch_siz": [1, 112, 125, 126, 138, 153], "kwarg": [1, 4, 18, 27, 58, 64, 71, 77, 81, 117], "torch": [1, 2, 4, 14, 18, 20, 26, 28, 29, 32, 33, 34, 35, 38, 40, 41, 42, 43, 44, 45, 49, 50, 51, 52, 54, 55, 57, 58, 59, 61, 62, 64, 65, 66, 67, 68, 70, 71, 72, 74, 75, 77, 78, 79, 80, 81, 83, 84, 85, 86, 88, 89, 90, 92, 93, 94, 95, 98, 99, 100, 102, 103, 104, 105, 106, 107, 109, 110, 112, 113, 114, 116, 117, 118, 119, 121, 122, 125, 126, 128, 132, 138, 142, 148, 153], "distributedsampl": 1, "more": [1, 4, 20, 26, 35, 128, 132, 133, 138, 139, 140, 143, 144, 146, 148, 152, 153], "fine": [1, 37, 39, 144, 146, 148, 151, 154], "grain": 1, "state": [1, 18, 26, 28, 29, 46, 47, 57, 70, 83, 110, 126, 127, 132, 137, 138, 140, 146, 152, 154], "datasampl": 1, "train": [1, 5, 9, 10, 16, 20, 26, 32, 33, 34, 35, 37, 38, 39, 41, 45, 46, 47, 49, 59, 72, 86, 93, 98, 103, 104, 106, 107, 112, 116, 117, 126, 127, 131, 133, 134, 135, 139, 141, 142, 146, 148, 150, 151, 153, 154], "iter": [1, 5, 14, 20, 26, 42, 110, 117, 132, 138, 143, 144], "epoch": [1, 5, 20, 26, 49, 119, 138, 152], "both": [1, 34, 35, 38, 41, 81, 92, 98, 132, 133, 134, 138, 140], "shuffl": [1, 125, 126, 152], "pytorch": [1, 33, 81, 121, 122, 129, 132, 137, 138, 139, 153], "start": [1, 26, 28, 29, 67, 80, 83, 93, 95, 99, 104, 107, 136, 138, 141, 145, 146, 147, 149, 150, 151, 152, 154], "from": [1, 9, 15, 16, 18, 20, 25, 26, 27, 28, 29, 33, 37, 39, 41, 49, 50, 52, 57, 67, 70, 80, 81, 83, 84, 87, 95, 98, 99, 100, 110, 114, 117, 119, 129, 130, 131, 133, 134, 135, 137, 138, 139, 140, 142, 143, 144, 146, 148, 149, 151, 152, 154], "In": [1, 20, 26, 60, 62, 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"ocpmodels.trainers.base_trainer": [[125, "module-ocpmodels.trainers.base_trainer"]], "ocpmodels.trainers": [[126, "module-ocpmodels.trainers"]], "ocpmodels.trainers.ocp_trainer": [[127, "module-ocpmodels.trainers.ocp_trainer"]], "Frequently Asked Questions": [[128, "frequently-asked-questions"]], "Models": [[128, "models"], [154, "models"]], "Are predictions from OCP models deterministic?": [[128, "are-predictions-from-ocp-models-deterministic"]], "How do I train a model on OC20 total energies?": [[128, "how-do-i-train-a-model-on-oc20-total-energies"]], "I\u2019m trying to run GemNet-OC / GemNet-dT, but it throws an error that scaling factors are not fitted. What should I do?": [[128, "i-m-trying-to-run-gemnet-oc-gemnet-dt-but-it-throws-an-error-that-scaling-factors-are-not-fitted-what-should-i-do"]], "I\u2019m trying to run GemNet-OC on my data, but it errors out on sph_basis = self.spherical_basis(cos\u03c6_cab, \u03b8_cabd).": [[128, "i-m-trying-to-run-gemnet-oc-on-my-data-but-it-errors-out-on-sph-basis-self-spherical-basis-cos-cab-cabd"]], "Installation": [[129, "installation"], [137, "installation"]], "GPU machines": [[129, "gpu-machines"]], "CPU-only machines": [[129, "cpu-only-machines"]], "License": [[130, "license"], [137, "license"]], "Pretrained OCP model checkpoints": [[131, "pretrained-ocp-model-checkpoints"]], "Open Catalyst 2020 (OC20)": [[131, "open-catalyst-2020-oc20"], [133, "open-catalyst-2020-oc20"]], "S2EF models: optimized for EFwT": [[131, "s2ef-models-optimized-for-efwt"]], "S2EF models: optimized for force only": [[131, "s2ef-models-optimized-for-force-only"]], "IS2RE models": [[131, "is2re-models"]], "Open Catalyst 2022 (OC22)": [[131, "open-catalyst-2022-oc22"], [134, "open-catalyst-2022-oc22"]], "S2EF-Total models": [[131, "s2ef-total-models"]], "Open Direct Air Capture 2023 (ODAC23)": [[131, "open-direct-air-capture-2023-odac23"], [135, "open-direct-air-capture-2023-odac23"]], "S2EF models": [[131, "s2ef-models"]], "IS2RE Direct models": [[131, "is2re-direct-models"]], "IS2RS": [[131, "is2rs"]], "Training and evaluating models on OCP datasets": [[132, "training-and-evaluating-models-on-ocp-datasets"]], "Getting Started": [[132, "getting-started"]], "OC20": [[132, "oc20"]], "Initial Structure to Relaxed Energy prediction (IS2RE)": [[132, "initial-structure-to-relaxed-energy-prediction-is2re"]], "IS2RE Relaxations": [[132, "is2re-relaxations"]], "Structure to Energy and Forces (S2EF)": [[132, "structure-to-energy-and-forces-s2ef"]], "Training OC20 models with total energies (IS2RE/S2EF)": [[132, "training-oc20-models-with-total-energies-is2re-s2ef"]], "Overriding YAML config parameters from the command line": [[132, "overriding-yaml-config-parameters-from-the-command-line"]], "Initial Structure to Relaxed Structure (IS2RS)": [[132, "initial-structure-to-relaxed-structure-is2rs"]], "Create EvalAI OC20 submission files": [[132, "create-evalai-oc20-submission-files"]], "S2EF/IS2RE:": [[132, "s2ef-is2re"]], "IS2RS:": [[132, "is2rs"]], "OC22": [[132, "oc22"]], "Initial Structure to Total Relaxed Energy (IS2RE-Total)": [[132, "initial-structure-to-total-relaxed-energy-is2re-total"]], "Structure to Total Energy and Forces (S2EF-Total)": [[132, "structure-to-total-energy-and-forces-s2ef-total"]], "Joint Training": [[132, "joint-training"]], "Create EvalAI OC22 submission files": [[132, "create-evalai-oc22-submission-files"]], "S2EF-Total/IS2RE-Total:": [[132, "s2ef-total-is2re-total"]], "Using Your Own Data": [[132, "using-your-own-data"]], "Writing an LMDB": [[132, "writing-an-lmdb"]], "Using an ASE Database": [[132, "using-an-ase-database"]], "Using ASE-Readable Files": [[132, "using-ase-readable-files"]], "Single-Structure Files": [[132, "single-structure-files"]], "Multi-structure Files": [[132, "multi-structure-files"]], "Download and preprocess the dataset": [[133, "download-and-preprocess-the-dataset"]], "Structure to Energy and Forces (S2EF) task": [[133, "structure-to-energy-and-forces-s2ef-task"], [135, "structure-to-energy-and-forces-s2ef-task"]], "Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks": [[133, "initial-structure-to-relaxed-structure-is2rs-and-initial-structure-to-relaxed-energy-is2re-tasks"]], "Relaxation Trajectories": [[133, "relaxation-trajectories"], [134, "relaxation-trajectories"]], "Adsorbate+catalyst system trajectories (optional download)": [[133, "adsorbate-catalyst-system-trajectories-optional-download"]], "Per-adsorbate trajectories (optional download)": [[133, "per-adsorbate-trajectories-optional-download"]], "Catalyst system trajectories (optional download)": [[133, "catalyst-system-trajectories-optional-download"]], "Bader charge data": [[133, "bader-charge-data"]], "OC20 mappings": [[133, "oc20-mappings"]], "Data mapping information": [[133, "data-mapping-information"], [134, "data-mapping-information"]], "Adsorbate-catalyst system to catalyst system mapping information": [[133, "adsorbate-catalyst-system-to-catalyst-system-mapping-information"]], "Dataset changelog": [[133, "dataset-changelog"]], "September 2021": [[133, "september-2021"]], "March 2021": [[133, "march-2021"]], "Version 2, Feb 2021": [[133, "version-2-feb-2021"]], "Version 1, Oct 2020": [[133, "version-1-oct-2020"]], "Citing OC20": [[133, "citing-oc20"]], "Per-adsorbate trajectories": [[133, "per-adsorbate-trajectories"]], "Structure to Total Energy and Forces (S2EF-Total) task": [[134, "structure-to-total-energy-and-forces-s2ef-total-task"]], "Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Total Energy (IS2RE-Total) tasks": [[134, "initial-structure-to-relaxed-structure-is2rs-and-initial-structure-to-relaxed-total-energy-is2re-total-tasks"]], "System trajectories (optional download)": [[134, "system-trajectories-optional-download"]], "OC22 Mappings": [[134, "oc22-mappings"]], "": [[134, "id1"], [134, "id2"]], "OC20 reference information": [[134, "oc20-reference-information"]], "Citing OC22": [[134, "citing-oc22"]], "Initial Structure to Relaxed Structure (IS2RS) / Relaxed Energy (IS2RE) tasks": [[135, "initial-structure-to-relaxed-structure-is2rs-relaxed-energy-is2re-tasks"]], "DDEC Charges": [[135, "ddec-charges"]], "Citing ODAC23": [[135, "citing-odac23"]], "Notebook execution times": [[136, "notebook-execution-times"]], "ocp by Open Catalyst Project": [[137, "ocp-by-open-catalyst-project"]], "Download data": [[137, "download-data"]], "Train and evaluate models": [[137, "train-and-evaluate-models"]], "Pretrained model weights": [[137, "pretrained-model-weights"]], "Discussion": [[137, "discussion"]], "Acknowledgements": [[137, "acknowledgements"]], "Citing ocp": [[137, "citing-ocp"]], "Open Catalyst Project Tutorial Notebook": [[138, "open-catalyst-project-tutorial-notebook"]], "Table of Contents": [[138, "table-of-contents"]], "Background <a name=\"background\"></a>": [[138, "background"]], "Objective <a name=\"objective\"></a>": [[138, "objective"]], "Climate Impact": [[138, "climate-impact"]], "Target Audience": [[138, "target-audience"]], "Background & Prerequisites": [[138, "background-prerequisites"]], "Background References": [[138, "background-references"]], "Software Requirements": [[138, "software-requirements"]], "Dataset Overview": [[138, "dataset-overview"]], "Tutorial Use": [[138, "tutorial-use"]], "Data Download [~1min] <a name=\"download\"></a>": [[138, "data-download-1min"]], "Data Visualization <a name=\"visual\"></a>": [[138, "data-visualization"]], "Understanding the data": [[138, "understanding-the-data"], [140, "understanding-the-data"]], "Generating sample data": [[138, "generating-sample-data"], [140, "generating-sample-data"]], "Structural relaxations": [[138, "structural-relaxations"]], "Reading a trajectory": [[138, "reading-a-trajectory"], [140, "reading-a-trajectory"]], "Viewing a trajectory": [[138, "viewing-a-trajectory"], [140, "viewing-a-trajectory"]], "Data contents <a name=\"contents\"></a>": [[138, "data-contents"]], "Atomic numbers": [[138, "atomic-numbers"], [140, "atomic-numbers"]], "Atomic symbols": [[138, "atomic-symbols"], [140, "atomic-symbols"]], "Unit cell": [[138, "unit-cell"], [140, "unit-cell"]], "Periodic boundary conditions (PBC)": [[138, "periodic-boundary-conditions-pbc"], [140, "periodic-boundary-conditions-pbc"]], "Tags": [[138, "tags"], [140, "tags"]], "Fixed atoms constraint": [[138, "fixed-atoms-constraint"], [140, "fixed-atoms-constraint"]], "Adsorption energy": [[138, "adsorption-energy"]], "Plot energy profile of toy trajectory": [[138, "plot-energy-profile-of-toy-trajectory"]], "Force": [[138, "force"]], "Interacting with the OC20 datasets": [[138, "interacting-with-the-oc20-datasets"]], "Additional Resources": [[138, "additional-resources"]], "Tasks": [[138, "tasks"]], "Structure to Energy and Forces (S2EF) <a name=\"s2ef\"></a>": [[138, "structure-to-energy-and-forces-s2ef"]], "Steps for training an S2EF model": [[138, "steps-for-training-an-s2ef-model"]], "Imports": [[138, "imports"], [138, "id1"], [138, "id8"], [138, "id13"]], "Dataset": [[138, "dataset"], [138, "id2"], [138, "id9"]], "Normalize data": [[138, "normalize-data"], [138, "id3"]], "Define the Config": [[138, "define-the-config"], [138, "id4"], [138, "id10"]], "Create the trainer": [[138, "create-the-trainer"], [138, "id11"]], "Train the model": [[138, "train-the-model"]], "Validate the model": [[138, "validate-the-model"]], "Load the best checkpoint": [[138, "load-the-best-checkpoint"], [138, "id7"], [138, "id12"]], "Run on the test set": [[138, "run-on-the-test-set"]], "Initial Structure to Relaxed Energy (IS2RE) <a name=\"is2re\"></a>": [[138, "initial-structure-to-relaxed-energy-is2re"]], "Steps for training an IS2RE model": [[138, "steps-for-training-an-is2re-model"]], "Train the Model": [[138, "id5"]], "Validate the Model": [[138, "id6"]], "Test the model": [[138, "test-the-model"]], "Initial Structure to Relaxed Structure (IS2RS) <a name=\"is2rs\"></a>": [[138, "initial-structure-to-relaxed-structure-is2rs"]], "Steps for making IS2RS predictions": [[138, "steps-for-making-is2rs-predictions"]], "Download pretrained checkpoint": [[138, "download-pretrained-checkpoint"], [138, "id14"]], "Run relaxations": [[138, "run-relaxations"]], "Visualize ML-driven relaxations": [[138, "visualize-ml-driven-relaxations"]], "Model development <a name=\"model-dev\"></a>": [[138, "model-development"]], "Atom and Edge Embeddings": [[138, "atom-and-edge-embeddings"]], "Message passing": [[138, "message-passing"]], "Training the model": [[138, "training-the-model"]], "Incorporating triplets and training GemNet-T": [[138, "incorporating-triplets-and-training-gemnet-t"]], "(Optional) OCP Calculator <a name=\"calc\"></a>": [[138, "optional-ocp-calculator"]], "Using the OCP Calculator": [[138, "using-the-ocp-calculator"]], "(Optional) Creating your own LMDBs for use in the OCP repository": [[138, "optional-creating-your-own-lmdbs-for-use-in-the-ocp-repository"]], "Initial Structure to Relaxed Energy (IS2RE) LMDBs": [[138, "initial-structure-to-relaxed-energy-is2re-lmdbs"]], "Structure to Energy and Forces (S2EF) LMDBs": [[138, "structure-to-energy-and-forces-s2ef-lmdbs"], [142, "structure-to-energy-and-forces-s2ef-lmdbs"]], "Running on command line [Preferred way to train models] <a name=\"cmd\"></a>": [[138, "running-on-command-line-preferred-way-to-train-models"]], "Limitations <a name=\"limit\"></a>": [[138, "limitations"]], "Next Steps <a name=\"steps\"></a>": [[138, "next-steps"]], "References": [[138, "references"]], "OCP Data Preprocessing Tutorial": [[139, "ocp-data-preprocessing-tutorial"]], "Generate toy dataset: Relaxation of CO on Cu": [[139, "generate-toy-dataset-relaxation-of-co-on-cu"], [142, "generate-toy-dataset-relaxation-of-co-on-cu"]], "Convert Atoms object to Data object": [[139, "convert-atoms-object-to-data-object"]], "Adding additional info to your Data objects": [[139, "adding-additional-info-to-your-data-objects"]], "OCP Data Visualization": [[140, "ocp-data-visualization"]], "Saving a trajectory video": [[140, "saving-a-trajectory-video"]], "Data contents": [[140, "data-contents"]], "Energy": [[140, "energy"]], "Forces": [[140, "forces"]], "Resources": [[140, "resources"]], "Legacy [deprecated] Tutorials": [[141, "legacy-deprecated-tutorials"]], "OCP LMDB Dataset Tutorial": [[142, "ocp-lmdb-dataset-tutorial"]], "Initial Structure to Relaxed Energy/Structure (IS2RE/IS2RS) LMDBs": [[142, "initial-structure-to-relaxed-energy-structure-is2re-is2rs-lmdbs"]], "Initialize AtomsToGraph feature extractor": [[142, "initialize-atomstograph-feature-extractor"]], "Initialize LMDB file": [[142, "initialize-lmdb-file"]], "Write data to LMDB": [[142, "write-data-to-lmdb"]], "Advanced usage": [[142, "advanced-usage"]], "Interacting with the LMDBs": [[142, "interacting-with-the-lmdbs"]], "Using OCP to enumerate adsorbates on catalyst surfaces": [[143, "using-ocp-to-enumerate-adsorbates-on-catalyst-surfaces"]], "Introduction": [[143, "introduction"], [144, "introduction"], [154, "introduction"]], "Enumerate the adsorbate-slab configurations to run relaxations on": [[143, "enumerate-the-adsorbate-slab-configurations-to-run-relaxations-on"], [144, "enumerate-the-adsorbate-slab-configurations-to-run-relaxations-on"]], "Work out a single example": [[143, "work-out-a-single-example"], [144, "work-out-a-single-example"]], "Run an ML relaxation": [[143, "run-an-ml-relaxation"], [144, "run-an-ml-relaxation"]], "Run all the systems": [[143, "run-all-the-systems"], [144, "run-all-the-systems"]], "Parse the trajectories and post-process": [[143, "parse-the-trajectories-and-post-process"], [144, "parse-the-trajectories-and-post-process"]], "Make parity plots for values obtained by ML v. reported in the paper": [[143, "make-parity-plots-for-values-obtained-by-ml-v-reported-in-the-paper"], [144, "make-parity-plots-for-values-obtained-by-ml-v-reported-in-the-paper"]], "Make figure 6b and compare to literature results": [[143, "make-figure-6b-and-compare-to-literature-results"], [144, "make-figure-6b-and-compare-to-literature-results"]], "Using OCP to enumerate adsorbates on alloy catalyst surfaces": [[144, "using-ocp-to-enumerate-adsorbates-on-alloy-catalyst-surfaces"]], "Next steps": [[144, "next-steps"], [146, "next-steps"], [152, "next-steps"]], "Screening catalysts with OCP": [[145, "screening-catalysts-with-ocp"]], "Simple simulations using the OCP ASE calculator": [[146, "simple-simulations-using-the-ocp-ase-calculator"]], "Calculating adsorption energies": [[146, "calculating-adsorption-energies"]], "Exercises": [[146, "exercises"], [146, "id1"]], "Trends in adsorption energies across metals.": [[146, "trends-in-adsorption-energies-across-metals"]], "Site correlations": [[146, "site-correlations"]], "Convergence study": [[146, "convergence-study"]], "Effects of number of layers": [[146, "effects-of-number-of-layers"]], "Effects of relaxation": [[146, "effects-of-relaxation"]], "Unit cell size": [[146, "unit-cell-size"]], "Summary": [[146, "summary"]], "Advanced OCP usage": [[147, "advanced-ocp-usage"]], "Working with embeddings": [[148, "working-with-embeddings"]], "A diagnostic example": [[148, "a-diagnostic-example"]], "Bulk Cu equation of state example": [[148, "bulk-cu-equation-of-state-example"]], "A clustering example": [[148, "a-clustering-example"]], "Clustering individual atoms": [[148, "clustering-individual-atoms"]], "A simple vector search example": [[148, "a-simple-vector-search-example"]], "Fine-tuning with Python": [[149, 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"common-gotchas-with-ocp"]], "OutOfMemoryError": [[153, "outofmemoryerror"]], "I want the energy of a gas phase atom": [[153, "i-want-the-energy-of-a-gas-phase-atom"]], "I get wildly different energies from the different models": [[153, "i-get-wildly-different-energies-from-the-different-models"]], "Miscellaneous warnings": [[153, "miscellaneous-warnings"]], "Unrecognized arguments": [[153, "unrecognized-arguments"]], "Unable to identify OCP trainer": [[153, "unable-to-identify-ocp-trainer"]], "Request entity too large - can\u2019t save your Notebook": [[153, "request-entity-too-large-can-t-save-your-notebook"]], "You need at least four atoms for molecules with some models": [[153, "you-need-at-least-four-atoms-for-molecules-with-some-models"]], "To tag or not?": [[153, "to-tag-or-not"]], "Stochastic simulation results": [[153, "stochastic-simulation-results"]], "The forces don\u2019t sum to zero": [[153, "the-forces-don-t-sum-to-zero"]], "Intro and background on OCP and DFT": [[154, 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"jn_zeros() (in module ocpmodels.models.gemnet_gp.layers.basis_utils)": [[73, "ocpmodels.models.gemnet_gp.layers.basis_utils.Jn_zeros"]], "associated_legendre_polynomials() (in module ocpmodels.models.gemnet_gp.layers.basis_utils)": [[73, "ocpmodels.models.gemnet_gp.layers.basis_utils.associated_legendre_polynomials"]], "bessel_basis() (in module ocpmodels.models.gemnet_gp.layers.basis_utils)": [[73, "ocpmodels.models.gemnet_gp.layers.basis_utils.bessel_basis"]], "ocpmodels.models.gemnet_gp.layers.basis_utils": [[73, "module-ocpmodels.models.gemnet_gp.layers.basis_utils"]], "real_sph_harm() (in module ocpmodels.models.gemnet_gp.layers.basis_utils)": [[73, "ocpmodels.models.gemnet_gp.layers.basis_utils.real_sph_harm"]], "sph_harm_prefactor() (in module ocpmodels.models.gemnet_gp.layers.basis_utils)": [[73, "ocpmodels.models.gemnet_gp.layers.basis_utils.sph_harm_prefactor"]], "spherical_bessel_formulas() (in module ocpmodels.models.gemnet_gp.layers.basis_utils)": [[73, "ocpmodels.models.gemnet_gp.layers.basis_utils.spherical_bessel_formulas"]], "efficientinteractionbilinear (class in ocpmodels.models.gemnet_gp.layers.efficient)": [[74, "ocpmodels.models.gemnet_gp.layers.efficient.EfficientInteractionBilinear"]], "efficientinteractiondownprojection (class in ocpmodels.models.gemnet_gp.layers.efficient)": [[74, "ocpmodels.models.gemnet_gp.layers.efficient.EfficientInteractionDownProjection"]], "forward() (ocpmodels.models.gemnet_gp.layers.efficient.efficientinteractionbilinear method)": [[74, "ocpmodels.models.gemnet_gp.layers.efficient.EfficientInteractionBilinear.forward"]], "forward() (ocpmodels.models.gemnet_gp.layers.efficient.efficientinteractiondownprojection method)": [[74, "ocpmodels.models.gemnet_gp.layers.efficient.EfficientInteractionDownProjection.forward"]], "ocpmodels.models.gemnet_gp.layers.efficient": [[74, "module-ocpmodels.models.gemnet_gp.layers.efficient"]], "reset_parameters() (ocpmodels.models.gemnet_gp.layers.efficient.efficientinteractionbilinear method)": [[74, "ocpmodels.models.gemnet_gp.layers.efficient.EfficientInteractionBilinear.reset_parameters"]], "reset_parameters() (ocpmodels.models.gemnet_gp.layers.efficient.efficientinteractiondownprojection method)": [[74, "ocpmodels.models.gemnet_gp.layers.efficient.EfficientInteractionDownProjection.reset_parameters"]], "atomembedding (class in ocpmodels.models.gemnet_gp.layers.embedding_block)": [[75, "ocpmodels.models.gemnet_gp.layers.embedding_block.AtomEmbedding"]], "edgeembedding (class in ocpmodels.models.gemnet_gp.layers.embedding_block)": [[75, "ocpmodels.models.gemnet_gp.layers.embedding_block.EdgeEmbedding"]], "forward() (ocpmodels.models.gemnet_gp.layers.embedding_block.atomembedding method)": [[75, "ocpmodels.models.gemnet_gp.layers.embedding_block.AtomEmbedding.forward"]], "forward() (ocpmodels.models.gemnet_gp.layers.embedding_block.edgeembedding method)": [[75, "ocpmodels.models.gemnet_gp.layers.embedding_block.EdgeEmbedding.forward"]], "ocpmodels.models.gemnet_gp.layers.embedding_block": [[75, "module-ocpmodels.models.gemnet_gp.layers.embedding_block"]], "ocpmodels.models.gemnet_gp.layers": [[76, "module-ocpmodels.models.gemnet_gp.layers"]], "interactionblocktripletsonly (class in ocpmodels.models.gemnet_gp.layers.interaction_block)": [[77, "ocpmodels.models.gemnet_gp.layers.interaction_block.InteractionBlockTripletsOnly"]], "tripletinteraction (class in ocpmodels.models.gemnet_gp.layers.interaction_block)": [[77, "ocpmodels.models.gemnet_gp.layers.interaction_block.TripletInteraction"]], "forward() (ocpmodels.models.gemnet_gp.layers.interaction_block.interactionblocktripletsonly method)": [[77, "ocpmodels.models.gemnet_gp.layers.interaction_block.InteractionBlockTripletsOnly.forward"]], "forward() (ocpmodels.models.gemnet_gp.layers.interaction_block.tripletinteraction method)": [[77, "ocpmodels.models.gemnet_gp.layers.interaction_block.TripletInteraction.forward"]], "ocpmodels.models.gemnet_gp.layers.interaction_block": [[77, "module-ocpmodels.models.gemnet_gp.layers.interaction_block"]], "bernsteinbasis (class in ocpmodels.models.gemnet_gp.layers.radial_basis)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.BernsteinBasis"]], "exponentialenvelope (class in ocpmodels.models.gemnet_gp.layers.radial_basis)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.ExponentialEnvelope"]], "polynomialenvelope (class in ocpmodels.models.gemnet_gp.layers.radial_basis)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.PolynomialEnvelope"]], "radialbasis (class in ocpmodels.models.gemnet_gp.layers.radial_basis)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.RadialBasis"]], "sphericalbesselbasis (class in ocpmodels.models.gemnet_gp.layers.radial_basis)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.SphericalBesselBasis"]], "forward() (ocpmodels.models.gemnet_gp.layers.radial_basis.bernsteinbasis method)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.BernsteinBasis.forward"]], "forward() (ocpmodels.models.gemnet_gp.layers.radial_basis.exponentialenvelope method)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.ExponentialEnvelope.forward"]], "forward() (ocpmodels.models.gemnet_gp.layers.radial_basis.polynomialenvelope method)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.PolynomialEnvelope.forward"]], "forward() (ocpmodels.models.gemnet_gp.layers.radial_basis.radialbasis method)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.RadialBasis.forward"]], "forward() (ocpmodels.models.gemnet_gp.layers.radial_basis.sphericalbesselbasis method)": [[78, "ocpmodels.models.gemnet_gp.layers.radial_basis.SphericalBesselBasis.forward"]], "ocpmodels.models.gemnet_gp.layers.radial_basis": [[78, "module-ocpmodels.models.gemnet_gp.layers.radial_basis"]], "circularbasislayer (class in ocpmodels.models.gemnet_gp.layers.spherical_basis)": [[79, "ocpmodels.models.gemnet_gp.layers.spherical_basis.CircularBasisLayer"]], "forward() (ocpmodels.models.gemnet_gp.layers.spherical_basis.circularbasislayer method)": [[79, "ocpmodels.models.gemnet_gp.layers.spherical_basis.CircularBasisLayer.forward"]], "ocpmodels.models.gemnet_gp.layers.spherical_basis": [[79, "module-ocpmodels.models.gemnet_gp.layers.spherical_basis"]], "calculate_interatomic_vectors() (in module ocpmodels.models.gemnet_gp.utils)": [[80, "ocpmodels.models.gemnet_gp.utils.calculate_interatomic_vectors"]], "inner_product_normalized() (in module ocpmodels.models.gemnet_gp.utils)": [[80, "ocpmodels.models.gemnet_gp.utils.inner_product_normalized"]], "mask_neighbors() (in module ocpmodels.models.gemnet_gp.utils)": [[80, "ocpmodels.models.gemnet_gp.utils.mask_neighbors"]], "ocpmodels.models.gemnet_gp.utils": [[80, "module-ocpmodels.models.gemnet_gp.utils"]], "ragged_range() (in module ocpmodels.models.gemnet_gp.utils)": [[80, "ocpmodels.models.gemnet_gp.utils.ragged_range"]], "read_json() (in module ocpmodels.models.gemnet_gp.utils)": [[80, "ocpmodels.models.gemnet_gp.utils.read_json"]], "read_value_json() (in module ocpmodels.models.gemnet_gp.utils)": [[80, "ocpmodels.models.gemnet_gp.utils.read_value_json"]], "repeat_blocks() (in module ocpmodels.models.gemnet_gp.utils)": [[80, "ocpmodels.models.gemnet_gp.utils.repeat_blocks"]], "update_json() (in module ocpmodels.models.gemnet_gp.utils)": [[80, "ocpmodels.models.gemnet_gp.utils.update_json"]], "write_json() (in module ocpmodels.models.gemnet_gp.utils)": [[80, "ocpmodels.models.gemnet_gp.utils.write_json"]], "gemnetoc (class in ocpmodels.models.gemnet_oc.gemnet_oc)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC"]], "calculate_quad_angles() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.calculate_quad_angles"]], "forward() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.forward"]], "generate_graph_dict() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.generate_graph_dict"]], "get_bases() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.get_bases"]], "get_graphs_and_indices() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.get_graphs_and_indices"]], "init_basis_functions() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.init_basis_functions"]], "init_shared_basis_layers() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.init_shared_basis_layers"]], "num_params (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc property)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.num_params"]], "ocpmodels.models.gemnet_oc.gemnet_oc": [[81, "module-ocpmodels.models.gemnet_oc.gemnet_oc"]], "select_symmetric_edges() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.select_symmetric_edges"]], "set_cutoffs() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.set_cutoffs"]], "set_max_neighbors() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.set_max_neighbors"]], "subselect_edges() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.subselect_edges"]], "subselect_graph() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.subselect_graph"]], "symmetrize_edges() (ocpmodels.models.gemnet_oc.gemnet_oc.gemnetoc method)": [[81, "ocpmodels.models.gemnet_oc.gemnet_oc.GemNetOC.symmetrize_edges"]], "ocpmodels.models.gemnet_oc": [[82, "module-ocpmodels.models.gemnet_oc"]], "_standardize() (in module ocpmodels.models.gemnet_oc.initializers)": [[83, "ocpmodels.models.gemnet_oc.initializers._standardize"]], "get_initializer() (in module ocpmodels.models.gemnet_oc.initializers)": [[83, "ocpmodels.models.gemnet_oc.initializers.get_initializer"]], "grid_init() (in module ocpmodels.models.gemnet_oc.initializers)": [[83, "ocpmodels.models.gemnet_oc.initializers.grid_init"]], "he_orthogonal_init() (in module ocpmodels.models.gemnet_oc.initializers)": [[83, "ocpmodels.models.gemnet_oc.initializers.he_orthogonal_init"]], "log_grid_init() (in module ocpmodels.models.gemnet_oc.initializers)": [[83, "ocpmodels.models.gemnet_oc.initializers.log_grid_init"]], "ocpmodels.models.gemnet_oc.initializers": [[83, "module-ocpmodels.models.gemnet_oc.initializers"]], "get_mixed_triplets() (in module ocpmodels.models.gemnet_oc.interaction_indices)": [[84, "ocpmodels.models.gemnet_oc.interaction_indices.get_mixed_triplets"]], "get_quadruplets() (in module ocpmodels.models.gemnet_oc.interaction_indices)": [[84, "ocpmodels.models.gemnet_oc.interaction_indices.get_quadruplets"]], "get_triplets() (in module ocpmodels.models.gemnet_oc.interaction_indices)": [[84, "ocpmodels.models.gemnet_oc.interaction_indices.get_triplets"]], "ocpmodels.models.gemnet_oc.interaction_indices": [[84, "module-ocpmodels.models.gemnet_oc.interaction_indices"]], "atomupdateblock (class in ocpmodels.models.gemnet_oc.layers.atom_update_block)": [[85, "ocpmodels.models.gemnet_oc.layers.atom_update_block.AtomUpdateBlock"]], "outputblock (class in ocpmodels.models.gemnet_oc.layers.atom_update_block)": [[85, "ocpmodels.models.gemnet_oc.layers.atom_update_block.OutputBlock"]], "forward() (ocpmodels.models.gemnet_oc.layers.atom_update_block.atomupdateblock method)": [[85, "ocpmodels.models.gemnet_oc.layers.atom_update_block.AtomUpdateBlock.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.atom_update_block.outputblock method)": [[85, "ocpmodels.models.gemnet_oc.layers.atom_update_block.OutputBlock.forward"]], "get_mlp() (ocpmodels.models.gemnet_oc.layers.atom_update_block.atomupdateblock method)": [[85, "ocpmodels.models.gemnet_oc.layers.atom_update_block.AtomUpdateBlock.get_mlp"]], "ocpmodels.models.gemnet_oc.layers.atom_update_block": [[85, "module-ocpmodels.models.gemnet_oc.layers.atom_update_block"]], "dense (class in ocpmodels.models.gemnet_oc.layers.base_layers)": [[86, "ocpmodels.models.gemnet_oc.layers.base_layers.Dense"]], "residuallayer (class in ocpmodels.models.gemnet_oc.layers.base_layers)": [[86, "ocpmodels.models.gemnet_oc.layers.base_layers.ResidualLayer"]], "scaledsilu (class in ocpmodels.models.gemnet_oc.layers.base_layers)": [[86, "ocpmodels.models.gemnet_oc.layers.base_layers.ScaledSiLU"]], "forward() (ocpmodels.models.gemnet_oc.layers.base_layers.dense method)": [[86, "ocpmodels.models.gemnet_oc.layers.base_layers.Dense.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.base_layers.residuallayer method)": [[86, "ocpmodels.models.gemnet_oc.layers.base_layers.ResidualLayer.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.base_layers.scaledsilu method)": [[86, "ocpmodels.models.gemnet_oc.layers.base_layers.ScaledSiLU.forward"]], "ocpmodels.models.gemnet_oc.layers.base_layers": [[86, "module-ocpmodels.models.gemnet_oc.layers.base_layers"]], "reset_parameters() (ocpmodels.models.gemnet_oc.layers.base_layers.dense method)": [[86, "ocpmodels.models.gemnet_oc.layers.base_layers.Dense.reset_parameters"]], "jn() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[87, "ocpmodels.models.gemnet_oc.layers.basis_utils.Jn"]], "jn_zeros() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[87, "ocpmodels.models.gemnet_oc.layers.basis_utils.Jn_zeros"]], "associated_legendre_polynomials() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[87, "ocpmodels.models.gemnet_oc.layers.basis_utils.associated_legendre_polynomials"]], "bessel_basis() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[87, "ocpmodels.models.gemnet_oc.layers.basis_utils.bessel_basis"]], "get_sph_harm_basis() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[87, "ocpmodels.models.gemnet_oc.layers.basis_utils.get_sph_harm_basis"]], "ocpmodels.models.gemnet_oc.layers.basis_utils": [[87, "module-ocpmodels.models.gemnet_oc.layers.basis_utils"]], "real_sph_harm() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[87, "ocpmodels.models.gemnet_oc.layers.basis_utils.real_sph_harm"]], "sph_harm_prefactor() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[87, "ocpmodels.models.gemnet_oc.layers.basis_utils.sph_harm_prefactor"]], "spherical_bessel_formulas() (in module ocpmodels.models.gemnet_oc.layers.basis_utils)": [[87, "ocpmodels.models.gemnet_oc.layers.basis_utils.spherical_bessel_formulas"]], "basisembedding (class in ocpmodels.models.gemnet_oc.layers.efficient)": [[88, "ocpmodels.models.gemnet_oc.layers.efficient.BasisEmbedding"]], "efficientinteractionbilinear (class in ocpmodels.models.gemnet_oc.layers.efficient)": [[88, "ocpmodels.models.gemnet_oc.layers.efficient.EfficientInteractionBilinear"]], "forward() (ocpmodels.models.gemnet_oc.layers.efficient.basisembedding method)": [[88, "ocpmodels.models.gemnet_oc.layers.efficient.BasisEmbedding.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.efficient.efficientinteractionbilinear method)": [[88, "ocpmodels.models.gemnet_oc.layers.efficient.EfficientInteractionBilinear.forward"]], "ocpmodels.models.gemnet_oc.layers.efficient": [[88, "module-ocpmodels.models.gemnet_oc.layers.efficient"]], "reset_parameters() (ocpmodels.models.gemnet_oc.layers.efficient.basisembedding method)": [[88, "ocpmodels.models.gemnet_oc.layers.efficient.BasisEmbedding.reset_parameters"]], "weight (ocpmodels.models.gemnet_oc.layers.efficient.basisembedding attribute)": [[88, "ocpmodels.models.gemnet_oc.layers.efficient.BasisEmbedding.weight"]], "atomembedding (class in ocpmodels.models.gemnet_oc.layers.embedding_block)": [[89, "ocpmodels.models.gemnet_oc.layers.embedding_block.AtomEmbedding"]], "edgeembedding (class in ocpmodels.models.gemnet_oc.layers.embedding_block)": [[89, "ocpmodels.models.gemnet_oc.layers.embedding_block.EdgeEmbedding"]], "forward() (ocpmodels.models.gemnet_oc.layers.embedding_block.atomembedding method)": [[89, "ocpmodels.models.gemnet_oc.layers.embedding_block.AtomEmbedding.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.embedding_block.edgeembedding method)": [[89, "ocpmodels.models.gemnet_oc.layers.embedding_block.EdgeEmbedding.forward"]], "ocpmodels.models.gemnet_oc.layers.embedding_block": [[89, "module-ocpmodels.models.gemnet_oc.layers.embedding_block"]], "forcescaler (class in ocpmodels.models.gemnet_oc.layers.force_scaler)": [[90, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler"]], "calc_forces() (ocpmodels.models.gemnet_oc.layers.force_scaler.forcescaler method)": [[90, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler.calc_forces"]], "calc_forces_and_update() (ocpmodels.models.gemnet_oc.layers.force_scaler.forcescaler method)": [[90, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler.calc_forces_and_update"]], "ocpmodels.models.gemnet_oc.layers.force_scaler": [[90, "module-ocpmodels.models.gemnet_oc.layers.force_scaler"]], "scale() (ocpmodels.models.gemnet_oc.layers.force_scaler.forcescaler method)": [[90, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler.scale"]], "unscale() (ocpmodels.models.gemnet_oc.layers.force_scaler.forcescaler method)": [[90, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler.unscale"]], "update() (ocpmodels.models.gemnet_oc.layers.force_scaler.forcescaler method)": [[90, "ocpmodels.models.gemnet_oc.layers.force_scaler.ForceScaler.update"]], "ocpmodels.models.gemnet_oc.layers": [[91, "module-ocpmodels.models.gemnet_oc.layers"]], "interactionblock (class in ocpmodels.models.gemnet_oc.layers.interaction_block)": [[92, "ocpmodels.models.gemnet_oc.layers.interaction_block.InteractionBlock"]], "pairinteraction (class in ocpmodels.models.gemnet_oc.layers.interaction_block)": [[92, "ocpmodels.models.gemnet_oc.layers.interaction_block.PairInteraction"]], "quadrupletinteraction (class in ocpmodels.models.gemnet_oc.layers.interaction_block)": [[92, "ocpmodels.models.gemnet_oc.layers.interaction_block.QuadrupletInteraction"]], "tripletinteraction (class in ocpmodels.models.gemnet_oc.layers.interaction_block)": [[92, "ocpmodels.models.gemnet_oc.layers.interaction_block.TripletInteraction"]], "forward() (ocpmodels.models.gemnet_oc.layers.interaction_block.interactionblock method)": [[92, "ocpmodels.models.gemnet_oc.layers.interaction_block.InteractionBlock.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.interaction_block.pairinteraction method)": [[92, "ocpmodels.models.gemnet_oc.layers.interaction_block.PairInteraction.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.interaction_block.quadrupletinteraction method)": [[92, "ocpmodels.models.gemnet_oc.layers.interaction_block.QuadrupletInteraction.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.interaction_block.tripletinteraction method)": [[92, "ocpmodels.models.gemnet_oc.layers.interaction_block.TripletInteraction.forward"]], "ocpmodels.models.gemnet_oc.layers.interaction_block": [[92, "module-ocpmodels.models.gemnet_oc.layers.interaction_block"]], "bernsteinbasis (class in ocpmodels.models.gemnet_oc.layers.radial_basis)": [[93, "ocpmodels.models.gemnet_oc.layers.radial_basis.BernsteinBasis"]], "exponentialenvelope (class in ocpmodels.models.gemnet_oc.layers.radial_basis)": [[93, "ocpmodels.models.gemnet_oc.layers.radial_basis.ExponentialEnvelope"]], "gaussianbasis (class in ocpmodels.models.gemnet_oc.layers.radial_basis)": [[93, "ocpmodels.models.gemnet_oc.layers.radial_basis.GaussianBasis"]], "polynomialenvelope (class in ocpmodels.models.gemnet_oc.layers.radial_basis)": [[93, "ocpmodels.models.gemnet_oc.layers.radial_basis.PolynomialEnvelope"]], "radialbasis (class in ocpmodels.models.gemnet_oc.layers.radial_basis)": [[93, "ocpmodels.models.gemnet_oc.layers.radial_basis.RadialBasis"]], "sphericalbesselbasis (class in ocpmodels.models.gemnet_oc.layers.radial_basis)": [[93, "ocpmodels.models.gemnet_oc.layers.radial_basis.SphericalBesselBasis"]], "forward() (ocpmodels.models.gemnet_oc.layers.radial_basis.bernsteinbasis method)": [[93, "ocpmodels.models.gemnet_oc.layers.radial_basis.BernsteinBasis.forward"]], "forward() (ocpmodels.models.gemnet_oc.layers.radial_basis.exponentialenvelope method)": [[93, 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diff --git a/tutorials/NRR/NRR_example-gemnet.html b/tutorials/NRR/NRR_example-gemnet.html
index 4be2b4c2d..1aebd25af 100644
--- a/tutorials/NRR/NRR_example-gemnet.html
+++ b/tutorials/NRR/NRR_example-gemnet.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
+<li class="toctree-l1"><a class="reference internal" href="../../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
 </ul>
 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
 <ul class="nav bd-sidenav">
diff --git a/tutorials/NRR/NRR_example.html b/tutorials/NRR/NRR_example.html
index 7f3bcc37f..60137f88c 100644
--- a/tutorials/NRR/NRR_example.html
+++ b/tutorials/NRR/NRR_example.html
@@ -188,9 +188,7 @@
 
 <li class="toctree-l1"><a class="reference internal" href="../../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
 <li class="toctree-l1"><a class="reference internal" href="../../core/datasets/odac.html">Open Direct Air Capture 2023 (ODAC23)</a></li>
-<li class="toctree-l1"><a class="reference internal" href="../../core/MODELS.html">Pretrained OCP models</a></li>
-
-
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diff --git a/tutorials/NRR/NRR_toc.html b/tutorials/NRR/NRR_toc.html
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-<li class="toctree-l1"><a class="reference internal" href="../../core/MODELS.html">Pretrained OCP models</a></li>
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diff --git a/tutorials/OCP-introduction.html b/tutorials/OCP-introduction.html
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-<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP models</a></li>
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diff --git a/tutorials/advanced/advanced_toc.html b/tutorials/advanced/advanced_toc.html
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-<li class="toctree-l1"><a class="reference internal" href="../../core/MODELS.html">Pretrained OCP models</a></li>
-
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diff --git a/tutorials/advanced/embeddings.html b/tutorials/advanced/embeddings.html
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-<li class="toctree-l1"><a class="reference internal" href="../../core/MODELS.html">Pretrained OCP models</a></li>
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 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
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diff --git a/tutorials/advanced/fine-tuning-in-python.html b/tutorials/advanced/fine-tuning-in-python.html
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-<li class="toctree-l1"><a class="reference internal" href="../../core/MODELS.html">Pretrained OCP models</a></li>
-
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diff --git a/tutorials/advanced/fine-tuning-toc.html b/tutorials/advanced/fine-tuning-toc.html
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-<li class="toctree-l1"><a class="reference internal" href="../../core/MODELS.html">Pretrained OCP models</a></li>
-
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 <p aria-level="2" class="caption" role="heading"><span class="caption-text">Training your own models</span></p>
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diff --git a/tutorials/advanced/mass-inference.html b/tutorials/advanced/mass-inference.html
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-<li class="toctree-l1"><a class="reference internal" href="../../core/MODELS.html">Pretrained OCP models</a></li>
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diff --git a/tutorials/fine-tuning/fine-tuning-oxides.html b/tutorials/fine-tuning/fine-tuning-oxides.html
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-<li class="toctree-l1"><a class="reference internal" href="../../core/MODELS.html">Pretrained OCP models</a></li>
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diff --git a/tutorials/gotchas.html b/tutorials/gotchas.html
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-<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP models</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
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diff --git a/tutorials/intro.html b/tutorials/intro.html
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-<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP models</a></li>
-
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+<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
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diff --git a/videos/intro_series.html b/videos/intro_series.html
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-<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP models</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP model checkpoints</a></li>
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diff --git a/videos/technical_talks.html b/videos/technical_talks.html
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 <li class="toctree-l1"><a class="reference internal" href="../core/datasets/oc22.html">Open Catalyst 2022 (OC22)</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="../core/MODELS.html">Pretrained OCP models</a></li>
-
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