LeMaterial/

LeMat-Bulk-MLIP-Hull

This dataset contains materials close to the convex hull computed using various ML interatomic potentials (MLIPs).

all: Contains ALL materials with hull energies for all MLIPs (no threshold filtering) dft, orb, uma, mace_mp, mace_omat: Materials within 0.001 eV/atom of respective hulls

dft: DFT reference energies orb: ORB model energies uma: UMA model energies mace_mp: MACE-MP model energies… See the full description on the dataset page: https://huggingface.co/datasets/LeMaterial/LeMat-Bulk-MLIP-Hull.