kairosmaterial/ELEMENTA

ELEMENTA Dataset ELEMENTA is a large-scale, low-prior atomistic dataset labelled with density functional theory (DFT). This first public release contains: nearly 39 million frames from the core ELEMENTA dataset; the complete ELEMENTA Spin dataset, containing 4.7 million frames. Chemical-space coverage The core release covers: all unary compositions across the periodic table; all binary compositions; ternary compositions whose reduced-formula stoichiometric… See the full description on the dataset page: https://huggingface.co/datasets/kairosmaterial/ELEMENTA.