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r2scan

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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 May 20, 2025
Python

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