materials-toolkits/lematerial

LeMaterial Crystal structures from LeMaterial (PBE), in two independent forms: Files Structures Selection Labels Section all.hdf5 5,335,299 complete LeMat-Bulk compatible_pbe, unfiltered total energy, energy above hull Complete LeMat-Bulk PBE in HDF5 unique.hdf5 4,927,038 same, one structure per fingerprint total energy, energy above hull same hull.hdf5 102,910 structures of the Materials Project and Alexandria on their convex hull (OQMD left out), composition and… See the full description on the dataset page: https://huggingface.co/datasets/materials-toolkits/lematerial.