NIST ICSD Subset

NIST ICSD Subset is a research-grade curated inorganic structures focused on curated inorganic crystal structures used as a trusted structural reference set for computational workflows and ML dataset construction. It is useful for graduate-level materials research, reproducible benchmarking, model training, validation, and comparison across computational, experimental, or characterization workflows.

Citation: NIST ICSD Subset. Materials dataset resource. https://icsd.products.fiz-karlsruhe.de/

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