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 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.