A quantum-relabeled edition of QM7b (Montavon et al. 2013, arXiv:1305.7074) — 7,211 small organic molecules with 14 computed quantum-chemistry properties (atomization energies, polarizabilities, HOMO/LUMO eigenvalues, ionization potentials, electron affinities, excitation energies) at PBE0 / ZINDO / GW / SCS levels of theory.
Each molecule carries its packed heavy-atom Coulomb-matrix features, the 14 original DFT-computed property targets, a… See the full description on the dataset page:
https://huggingface.co/datasets/SiriusQuantum/qm7b-quantum-relabeled.
