SiriusQuantum/qm9-quantum-relabeled

QM9 — Quantum-Relabeled Dataset A quantum-relabeled edition of QM9 (Ramakrishnan et al. 2014, arXiv:1406.7144 / Scientific Data 1) — the canonical small-molecule quantum-chemistry benchmark: 133,885 stable organic molecules built from H, C, N, O, F, with seventeen quantum-mechanical properties per molecule (HOMO, LUMO, gap, dipole moment, polarizability, internal energy at 0 K and 298 K, enthalpy, free energy, heat capacity, zero-point vibrational energy, spatial extent, …)… See the full description on the dataset page: https://huggingface.co/datasets/SiriusQuantum/qm9-quantum-relabeled.