NIST Interatomic Potentials Repository

NIST Interatomic Potentials Repository is a research-grade classical potential repository focused on classical interatomic potentials and metadata for molecular dynamics, alloy simulation, and atomistic materials modeling. It is useful for graduate-level materials research, reproducible benchmarking, model training, validation, and comparison across computational, experimental, or characterization workflows.

Citation: NIST Interatomic Potentials Repository. Materials dataset resource. https://www.ctcms.nist.gov/potentials/

Acknowledgement: Curated by MaterialsAtlas Open Resources from public data portals, official project pages, benchmark suites, repositories, and publication-linked archives.