molssiai-hub/pm7

PM7数据集是一个包含有机分子、有机金属和固态结晶化合物等化学空间应用广泛的现代半经验方法参数化的数据集。该数据集由Molecular Sciences Software Institute整理，提供了多个化学分子的属性信息，包括生成焓、电离能、熵、定压比热容、偶极矩等，适用于计算分子科学和机器学习领域。

The PM7 dataset is a modern semi-empirical method parameterization dataset widely used in chemical spaces including organic molecules, organometallics, and solid-state crystalline compounds. Curated by the Molecular Sciences Software Institute, this dataset provides various molecular property information such as enthalpy of formation, ionization energy, entropy, heat capacity at constant pressure, dipole moment, etc., suitable for computational molecular science and machine learning fields.