Generating Deep Potential with Python
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Sep 9, 2025 - Python
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machine-learning-interatomic-potential
Here are 5 public repositories matching this topic...
PaddleMaterials is a data-mechanism dual-driven, foundation model development and deployment, end to end toolkit based on PaddlePaddle deep learning framework for materials science and engineering.
deep-learning nmr-spectroscopy structure-generator property-prediction ai-for-science machine-learning-interatomic-potential material-discovery aiforscience ai-for-materials
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Sep 8, 2025 - Python
LCAONet - MPNN including electronic structure and orbital information, physically motivatied by the LCAO method.
machine-learning deep-learning pytorch materials-informatics graph-neural-networks graph-convolutional-neural-networks machine-learning-interatomic-potential
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Nov 8, 2023 - Python
LEIGNN MLIP Training on ISO17 Dataset
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May 7, 2025 - Python
MLIP NequIP on the MD17 Dataset
python pytorch graph-neural-networks pytorch-geometric molecular-property-prediction machine-learning-interatomic-potential nequip mlips machine-deep-learning md17 neural-equivariant-interatomic-potentials
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Apr 23, 2025 - Python
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