DeepMD-kit

Deep-learning toolkit for training and deploying neural-network interatomic potentials, with integrations for molecular dynamics and large-scale atomistic simulation.

Citation: DeepMD-kit. Materials science software/tool. https://github.com/deepmodeling/deepmd-kit

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