materialyze/matcalc-bench

wbm-random-pbe52-equilibrium-2025.1.json.gz Relaxed structure, un-/corrected energy and un-/corrected formation energy per atom of random sampled structures in WBM downloaded in Jan 2025. Excludes deprecated structures, see Materials Project Documentation and pymatgen#2968 for details. Corrects energy using MaterialsProject2020Compatibility. Uses PBE PAW datasets version 52. 972 materials. mp-binary-pbe-elasticity-2025.1.json.gz Elastic moduli of binaries in… See the full description on the dataset page: https://huggingface.co/datasets/materialyze/matcalc-bench.