Open Catalyst 2022

Open Catalyst 2022 is a research-grade oxide electrocatalysis dataset focused on oxide electrocatalyst surfaces, adsorbates, energies, and forces for benchmarking atomistic ML models in catalysis. It is useful for graduate-level materials research, reproducible benchmarking, model training, validation, and comparison across computational, experimental, or characterization workflows.

Citation: Open Catalyst 2022. Materials dataset resource. https://opencatalystproject.org/challenge.html

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