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InterOptimus Public
Forked from HouGroup/InterOptimusHigh-throughput simulation for crystalline interfaces
Jupyter Notebook MIT License UpdatedMay 10, 2025 -
GPUMD Public
Forked from brucefan1983/GPUMDGraphics Processing Units Molecular Dynamics
Cuda GNU General Public License v3.0 UpdatedMay 2, 2025 -
fairchem Public
Forked from facebookresearch/fairchemFAIR Chemistry's library of machine learning methods for chemistry
Python Other UpdatedApr 16, 2025 -
orb-models Public
Forked from orbital-materials/orb-modelsORB forcefield models from Orbital Materials
Python Apache License 2.0 UpdatedApr 16, 2025 -
MatPL Public
Forked from LonxunQuantum/MatPLMaterial Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package under the GNU GPL license, designed to rapidly generate mac…
Fortran GNU General Public License v3.0 UpdatedApr 13, 2025 -
SevenNet Public
Forked from MDIL-SNU/SevenNetSevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.
Python GNU General Public License v3.0 UpdatedApr 9, 2025 -
mattergen Public
Forked from microsoft/mattergenOfficial implementation of MatterGen -- a generative model for inorganic materials design across the periodic table that can be fine-tuned to steer the generation towards a wide range of property c…
Python MIT License UpdatedMar 27, 2025 -
GRACE-2L-OAM_28Jan25 Public
Inofficial mirror of the working version, the official version is currently broken.
PureBasic UpdatedMar 5, 2025 -
deepmd-kit Public
Forked from deepmodeling/deepmd-kitA deep learning package for many-body potential energy representation and molecular dynamics
Python GNU Lesser General Public License v3.0 UpdatedMar 3, 2025 -
mattersim Public
Forked from microsoft/mattersimMatterSim: A deep learning atomistic model across elements, temperatures and pressures.
Python MIT License UpdatedJan 15, 2025 -
chgnet Public
Forked from CederGroupHub/chgnetPretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
Python Other UpdatedDec 9, 2024 -
mace Public
Forked from ACEsuit/maceMACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
Python Other UpdatedNov 14, 2024 -
pytorch Public
Forked from pytorch/pytorchTensors and Dynamic neural networks in Python with strong GPU acceleration
Python Other UpdatedSep 20, 2024 -
GPTFF Public
Forked from atomly-materials-research-lab/GPTFFGPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner
Python GNU General Public License v3.0 UpdatedSep 2, 2024 -
nequip Public
Forked from mir-group/nequipNequIP is a code for building E(3)-equivariant interatomic potentials
Python MIT License UpdatedAug 21, 2024 -
PWmatMLFF Public
Forked from LonxunQuantum/PWMLFFFortran GNU General Public License v3.0 UpdatedAug 16, 2024 -
Subgraph_algorithm Public
Forked from PKUSZSAM/Subgraph_algorithmThis repo includes samples codes of the subgraph generation, subgraph isomorphism matching, subgraph GED verification.
Python UpdatedJul 17, 2024 -
pymlff Public
Forked from utf/pymlffA lightweight python package for reading and writing VASP ML_AB files
Python MIT License UpdatedJan 10, 2024 -
schnetpack Public
Forked from atomistic-machine-learning/schnetpackSchNetPack - Deep Neural Networks for Atomistic Systems
Python Other UpdatedNov 7, 2023 -
UQ_singleNN Public
Forked from learningmatter-mit/UQ_singleNNCode for performing adversarial attacks on atomistic systems using NN potentials
Python MIT License UpdatedJun 12, 2023 -
Charge-Equilibration-models Public
Forked from nonofrio/Charge-Equilibration-modelsThis repo contains scripts to compute partial atomic charges.
Jupyter Notebook GNU General Public License v3.0 UpdatedJul 21, 2019
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