Matbench Discovery

Matbench Discovery is a research-grade stability discovery benchmark focused on time-aware materials discovery benchmark for evaluating ML models on stable crystal discovery and structure relaxation workflows. It is useful for graduate-level materials research, reproducible benchmarking, model training, validation, and comparison across computational, experimental, or characterization workflows.

Citation: Matbench Discovery. Materials dataset resource. https://matbench-discovery.materialsproject.org/data

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