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.
usage: load_dataset alias and EnergyEstimator.from_lematerial
estimator: usage of the energy above the hull
hull without OQMD structures, energy correction of the orb-v3 estimator
add the convex hull of LeMat-Bulk PBE (hull.hdf5)
add an overview of the files to the dataset card
add complete LeMat-Bulk PBE preprocessed with pycrystalgen (all and unique)
Update README.md
update dataset files
Update README.md
Upload lematerial_metastables_w_energies.cif
Added metastable file description to datacard
Upload lematerial_metastables.cif
upload a tiny (70 structures, 10 per crystal system) subset of lematerial for download testing
Update README.md
add crystal system specific subsets
Update README.md
Update README.md
Update README.md
Update README.md
Create README.md
Upload lematerial.cif
initial commit