bshepp/

rl-surrogate-dft-gap

Two related tables from the crystal-rl materials-discovery project:

bootstrap_signed_mstar — 794 Quantum ESPRESSO DFT calculations on perturbed semiconductor crystal structures, with signed effective mass values (681 negative, 113 positive). Signed-m* DFT data is rare: JARVIS, Materials Project, and AFLOW all store magnitudes only, which destroys the sign that distinguishes band-inverted from normal-curvature bands. This subset is the… See the full description on the dataset page: https://huggingface.co/datasets/bshepp/rl-surrogate-dft-gap.