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GitHub topics: machine-learning-interatomic-potential

PaddlePaddle/PaddleMaterials

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.

Language: Python - Size: 139 MB - Last synced at: 12 days ago - Pushed at: 12 days ago - Stars: 38 - Forks: 5

hsulab/GDPy

Generating Deep Potential with Python

Language: Python - Size: 52.8 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 68 - Forks: 10

shahram-boshra/mlip_nequip_md17

MLIP NequIP on the MD17 Dataset

Language: Python - Size: 24.4 KB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

nmdl-mizo/lcaonet

LCAONet - MPNN including electronic structure and orbital information, physically motivatied by the LCAO method.

Language: Python - Size: 1.45 MB - Last synced at: over 1 year ago - Pushed at: almost 2 years ago - Stars: 1 - Forks: 0

Related Keywords
machine-learning-interatomic-potential 4 deep-learning 2 pytorch 2 graph-neural-networks 2 materials-informatics 1 machine-learning 1 graph-convolutional-neural-networks 1 pytorch-geometric 1 python 1 neural-equivariant-interatomic-potentials 1 nequip 1 molecular-property-prediction 1 mlips 1 md17 1 machine-deep-learning 1 monte-carlo 1 molecular-dynamics 1 lammps 1 automation 1 ase 1 structure-generator 1 property-prediction 1 nmr-spectroscopy 1 material-discovery 1 aiforscience 1 ai-for-science 1 ai-for-materials 1