SPICE

SPICE is a research-grade molecular force-field dataset focused on quantum-chemical data for biomolecular, drug-like, and materials-adjacent molecules used in force-field and MLIP development. It is useful for graduate-level materials research, reproducible benchmarking, model training, validation, and comparison across computational, experimental, or characterization workflows.

Citation: SPICE. Materials dataset resource. https://www.openqdc.io/datasets

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