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 dataset contains five tailored subsets and over three billion DFT calculations for molecules with up to 50 non hydrogen atoms. Its chemical space spans twelve essential elements and diverse molecular architectures relevant to drug discovery, electrolytes, ionic liquids, and broader molecular modeling applications. See the paper and GitHub repository for more details. The GitHub repository provides data readers, validation utilities, and statistical scripts. Dataset Details Dataset Description Repository https://github.com/ByteDance Seed/THEMol Paper https://arxiv.org/abs/2605.14973 Data format CSV index files plus HDF5 data files. Computation scale more than three billion DFT calculations across five subsets. Molecular scope…
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