OMol25

OMol25 is a research-grade molecular energy / force dataset focused on open molecular quantum-chemistry structures, energies, and forces for training foundation atomistic models and molecular ML potentials. It is useful for graduate-level materials research, reproducible benchmarking, model training, validation, and comparison across computational, experimental, or characterization workflows.

Citation: OMol25. Materials dataset resource. https://huggingface.co/facebook/OMol25

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