MaterialsAtlas Software and Tool

SchNetPack

atomisticdeep-learningenergiesforcescomputational-materials-softwaresoftware-tools

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Neural-network toolbox for atomistic systems, energies, forces, molecular/materials properties, and ML potentials.

Citation: SchNetPack. Computational materials software/tool. https://github.com/atomistic-machine-learning/schnetpack

Acknowledgement: Curated by MaterialsAtlas Open Resources from official project pages, documentation, and common computational materials workflows.

TypeSoftware and Tool

DomainAtomistic deep learning

LicenseMIT

Contributorsatomistic-machine-learning/schnetpack