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Add support for more foundation models #2429

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Andrew-S-Rosen opened this issue Aug 17, 2024 · 0 comments
Open

Add support for more foundation models #2429

Andrew-S-Rosen opened this issue Aug 17, 2024 · 0 comments
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enhancement New feature or request good-first-issue

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@Andrew-S-Rosen
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Andrew-S-Rosen commented Aug 17, 2024 •
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What new feature would you like to see?

We should add the pre-trained SevenNet MLP to the supported MLP methods since it performs so well on https://matbench-discovery.materialsproject.org.

This would entail adding it as a supported calculator method in quacc.recipes.mlp._base.pick_calculator, updating the method type hints in the quacc.recipes.mlp functions to include SevenNet, adding some tests to the test suite, and adding sevenn to pyproject.toml.

Also see https://github.com/orbital-materials/orb-models.
@Andrew-S-Rosen Andrew-S-Rosen changed the title Add support for SevenNet Add support for SevenNet and OrbNet Sep 3, 2024
@Andrew-S-Rosen Andrew-S-Rosen changed the title Add support for SevenNet and OrbNet Add support for more foundation models Oct 11, 2024
@mamunm mamunm mentioned this issue Nov 30, 2024
Merged
Andrew-S-Rosen pushed a commit that referenced this issue Dec 1, 2024
@mamunm @pre-commit-ci
feat: add sevennet support to mlp recipes (#2553)
e61f75d 
## Summary of Changes
Added **sevennet** to the MLP recipes based on issue #2429. 

Key changes include:

1. Added sevennet implementation to mlp recipes
2. Created unit tests to validate sevennet functionality
3. Ensured compatibility with existing MLP workflows

## Requirements

-[X] My PR is focused on a single feature addition [#2429 ].
-[X] My PR has relevant, comprehensive unit tests.
-[X] My PR is on a custom branch (feature/sevennetMLP).

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
@mamunm mamunm mentioned this issue Dec 19, 2024
Merged
Andrew-S-Rosen pushed a commit that referenced this issue Dec 23, 2024
@mamunm @pre-commit-ci
feat: add orb-models support to mlp recipes (#2574)
506c157 
## Summary of Changes
Added **orb-models** to the MLP recipes based on issue #2429. 

Key changes include:

1. Added orb-models implementation to mlp recipes
2. Created unit tests to validate orb-models functionality
3. Ensured compatibility with existing MLP workflows

## Requirements

-[X] My PR is focused on a single feature addition [#2429 ].
-[X] My PR has relevant, comprehensive unit tests.
-[X] My PR is on a custom branch (feature/orbnet-models).

## Note to the reviewer: 
1. orb-models outputs are somewhat more stochastic than other tests, so
I used a `rel` flag to limit the accuracy of the pytest comparison. I
set it to `1e-4` after some failed checks.

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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