ByteDance-Seed/THEMol

THEMol（Torsion, Hessian, Energy of Molecules）是一个开源量子力学性质数据集，专为有机分子设计。它提供大规模密度泛函理论（DFT）数据，用于探索分子内势能面，包括优化几何结构、结构弛豫轨迹、扭转扫描、约束扭转弛豫轨迹、Hessian矩阵以及基于最小基迭代Stockholder（MBIS）划分的原子性质。数据集包含五个定制子集：Hessian、Hessian Relax、TorsionScan、TorsionScan Relax和MBIS，总计超过30亿次DFT计算。分子范围涵盖最多50个非氢原子，化学空间覆盖氢（H）、碳（C）、氮（N）、氧（O）、硫（S）、氟（F）、氯（Cl）、溴（Br）、硅（Si）、硼（B）、磷（P）和碘（I）等12种关键元素。该数据集适用于药物发现、电解质、离子液体和更广泛的分子建模应用。数据以CSV索引文件和HDF5数据文件格式组织，每个子集包含分子UUID、映射SMILES字符串和HDF5文件路径等信息。THEmol (Torsion, Hessian, Energy of Molecules) is an open-source quantum mechanical property dataset designed specifically for organic molecules. It provides large-scale density functional theory (DFT) data for exploring intramolecular potential energy surfaces, including optimized molecular geometries, structural relaxation trajectories, torsion scans, constrained torsion relaxation trajectories, Hessian matrices, and atomic properties derived from Minimal Basis Iterative Stockholder (MBIS) partitioning. The dataset includes five customized subsets: Hessian, Hessian Relax, TorsionScan, TorsionScan Relax, and MBIS, with a total of over 3 billion DFT calculations. It covers molecules with up to 50 non-hydrogen atoms, and its chemical space spans 12 key elements: hydrogen (H), carbon (C), nitrogen (N), oxygen (O), sulfur (S), fluorine (F), chlorine (Cl), bromine (Br), silicon (Si), boron (B), phosphorus (P), and iodine (I). This dataset is applicable to drug discovery, electrolytes, ionic liquids, and a wider range of molecular modeling applications. The data is organized in CSV index files and HDF5 data file formats, with each subset containing information such as molecular UUIDs, mapped SMILES strings, and HDF5 file paths.