SquareHK/THEMol

THEMol: Torsion, Hessian, Energy of Molecules Dataset Summary THEMol is an open-source collection of quantum mechanical properties tailored for organic molecules. It provides large-scale density functional theory (DFT) data for exploring intramolecular potential energy surfaces, including optimized geometries, structural relaxation trajectories, torsion scans, constrained torsion relaxation trajectories, Hessian matrices, and MBIS-derived atomic properties. The… See the full description on the dataset page: https://huggingface.co/datasets/SquareHK/THEMol.