Materials Project Trajectory Dataset of r2SCAN (MP-r2SCAN)

This JSON file represents the MPr2SCAN dataset, containing 34,927 material IDs and 238,247 structures. The dataset was used to fine-tune the pretrained CHGNet on the r2SCAN data (https://www.nature.com/articles/s41524-025-01796-y). The structures and labels were parsed from all r2SCAN static and relaxation trajectories available in the Materials Project Database in March 2024, using a selection method to avoid duplicate structures.The format of the JSON file looks like this:MPr2SCAN-'mp-id-0'-'frame-id-0'-'structure': dictionary of pymatgen.core.Structure-'uncorrected_total_energy': [eV] raw r2scan energy from VASP output-'energy_per_atom': [eV/atom] r2scan energy per atom, this is the energy label used to fine-tune CHGNet-'force': [eV/A] force on the atoms-'stress': [kBar] stress on the cell-'magmom': [muB] magmom on the atoms-'bandgap': [eV] bandgap-'mp_id': corresponding materials ID in Materials Project-'frame-id-1'...-'mp-id-1'...