m3gnet

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Fraunhofer-SCAI / VMDatomistic

A minimal package for providing pretrained machine learning force fields (e.g. multi-fidelity M3GNet) for material simulations.

molecular-dynamics force-field pbe periodic-boundary-conditions multi-fidelity torchscript machine-learning-potential ase-calculator trainable-data-embedding matpes r2scan m3gnet

Updated Jun 2, 2025
Python

Himan-D / matgraph-cli

Sponsor

Star

Deep Learning toolkit for Materials Science. Predict properties (CGCNN, MEGNet, M3GNet), discover new materials (GNoME-inspired), simulate XRD, and serve via GraphQL API.

graphql deep-learning gnome pytorch computational-chemistry python-sdk materials-science xrd pymatgen graph-neural-network materials-discovery cgcnn materials-project megnet m3gnet

Updated Aug 19, 2026
Python

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