Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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Dec 24, 2024 - Python
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quantum-chemistry
Here are 897 public repositories matching this topic...
PennyLane is a cross-platform Python library for quantum computing, quantum machine learning, and quantum chemistry. Train a quantum computer the same way as a neural network.
python machine-learning deep-learning neural-network qml tensorflow optimization quantum differentiable-computing automatic-differentiation pytorch autograd quantum-computing quantum-chemistry hacktoberfest quantum-machine-learning qiskit jax cirq strawberryfields
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Dec 25, 2024 - Python
The electronic structure package for quantum computers.
python sdk algorithms simulation high-performance quantum jupyter-notebook quantum-computing colab quantum-chemistry quantum-information quantum-circuit quantum-programming-language quantum-algorithms electronic-structure quantum-simulation cirq fermion quantum-programming google-quantum
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Sep 3, 2024 - Python
Curated list of open-source quantum software projects.
quantum-computing quantum-chemistry compilers quantum-programming-language quantum-algorithms quantum-computer-simulator quantum-compiler quantum-computer quantum-circuit-simulator quantum-annealing quantum-circuits quantum-programs quantum-simulators quantum-assembly
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Dec 21, 2024
A curated list of Python packages related to chemistry
chemistry simulation molecular-dynamics computational-chemistry quantum-chemistry python-chemistry atomistic-simulations
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Oct 8, 2024
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
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Dec 19, 2024 - C++
Quantum chemistry and solid state physics software package
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Dec 22, 2024 - Fortran
SchNetPack - Deep Neural Networks for Atomistic Systems
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Nov 26, 2024 - Python
Semiempirical Extended Tight-Binding Program Package
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Dec 22, 2024 - Fortran
Introductions to key concepts in quantum programming, as well as tutorials and implementations from cutting-edge quantum computing research.
demo qml tensorflow automatic-differentiation tutorials pytorch autograd quantum-computing neural-networks quantum-chemistry key-concepts quantum-machine-learning
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Dec 23, 2024 - Python
NWChem: Open Source High-Performance Computational Chemistry
chemistry parallel-computing density-functional-theory nwchem computational-chemistry molecular-simulation quantum-chemistry hartree-fock electronic-structure-calculations
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Dec 11, 2024 - Fortran
Accurate Neural Network Potential on PyTorch
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Oct 29, 2024 - Python
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
molecular-dynamics density-functional-theory computational-chemistry scientific-computing drug-discovery quantum-chemistry awesome-list materials-informatics condensed-matter electronic-structure surrogate-models atomistic-machine-learning interatomic-potentials scientific-machine-learning materials-discovery computational-materials-science best-of-list ai4science
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Dec 19, 2024
Deep learning quantum Monte Carlo for electrons in real space
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Oct 23, 2024 - Python
Parsers and algorithms for computational chemistry logfiles
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Dec 23, 2024 - Python
Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support
c-plus-plus hpc gpu mpi cuda high-performance-computing quantum-chemistry quantum-monte-carlo electronic-structure
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Dec 20, 2024 - C++
Directory of Fortran codes on GitHub, arranged by topic
list machine-learning statistics fortran linear-algebra scientific-computing quantum-chemistry earth-science finite-elements cfd numerical-methods numerical-optimization numerical-integration nwp electronic-structure modern-fortran
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Dec 25, 2024
Quantum circuits for simulations of quantum chemistry and materials.
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Dec 22, 2020 - Python
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
python workflow database dft chemistry hpc quantum-mechanics quantum-chemistry high-throughput computational-materials-science
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Dec 23, 2024 - Python
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
benchmark machine-learning dft density-functional-theory dataset quantum-chemistry molecular-modeling
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Dec 2, 2024 - Python
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