PubChemQCR

PubChemQCR is a research-grade molecular relaxation trajectory dataset focused on large DFT relaxation trajectory dataset from PubChemQC for training and benchmarking molecular ML interatomic potentials. It is useful for graduate-level materials research, reproducible benchmarking, model training, validation, and comparison across computational, experimental, or characterization workflows.

Citation: PubChemQCR. Materials dataset resource. https://huggingface.co/datasets/divelab/PubChemQCR

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