Quantum-Chemical Bonding Database / LOBSTER

Quantum-Chemical Bonding Database / LOBSTER is a research-grade quantum bonding dataset focused on chemical-bonding descriptors, orbital-projected quantities, and LOBSTER-derived bonding data for interpreting structure-property relationships. It is useful for graduate-level materials research, reproducible benchmarking, model training, validation, and comparison across computational, experimental, or characterization workflows.

Citation: Quantum-Chemical Bonding Database / LOBSTER. Materials dataset resource. https://zenodo.org/records/8091844

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