QM9

QM9 is a research-grade molecular property benchmark focused on DFT-computed molecular geometries and properties for small organic molecules, widely used for molecular graph and property prediction benchmarks. It is useful for graduate-level materials research, reproducible benchmarking, model training, validation, and comparison across computational, experimental, or characterization workflows.

Citation: QM9. Materials dataset resource. https://quantum-machine.org/datasets/

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