THEMol is a new large dataset of torsion, Hessian, energy, and multipole data from DFT for closed-shell organic molecules, organized into five subsets for use in molecular potential development.
The qcml dataset, quantum chemistry reference data from 33.5m dft and 14.7b semi-empirical calculations.Scientific Data, 12(1):406, 2025
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THEMol dataset: Torsion, Hessian, and Energy of Molecules
THEMol is a new large dataset of torsion, Hessian, energy, and multipole data from DFT for closed-shell organic molecules, organized into five subsets for use in molecular potential development.