SquareHK/THEMol

THEMol是一个开源量子力学性质数据集，专门针对有机分子设计。它提供大规模密度泛函理论数据，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矩阵和MBIS衍生的原子性质。数据集包含五个定制子集和超过30亿次DFT计算，涵盖最多50个非氢原子的分子。其化学空间覆盖12种基本元素和多样化的分子结构，适用于药物发现、电解质、离子液体及更广泛的分子建模应用。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.