MPtrj / Materials Project Trajectory Dataset

MPtrj / Materials Project Trajectory Dataset is a research-grade energy / force trajectory dataset focused on Materials Project relaxation trajectory data used for training universal graph interatomic potentials such as M3GNet and CHGNet. It is useful for graduate-level materials research, reproducible benchmarking, model training, validation, and comparison across computational, experimental, or characterization workflows.

Citation: MPtrj / Materials Project Trajectory Dataset. Materials dataset resource. https://github.com/materialsvirtuallab/matgl

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