Open Catalyst 2020

Open Catalyst 2020 is a research-grade catalyst energy / force dataset focused on large-scale adsorbate-surface relaxation trajectories and energies for heterogeneous catalysis ML, energy prediction, and structure-to-energy-and-forces benchmarks. It is useful for graduate-level materials research, reproducible benchmarking, model training, validation, and comparison across computational, experimental, or characterization workflows.

Citation: Open Catalyst 2020. Materials dataset resource. https://opencatalystproject.org

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