QM7-X: A comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules

Here, we introduce QM7-X, a comprehensive dataset of &gt; 40 physicochemical properties for ~4.2 M equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms. To span this fundamentally important region of chemical compound space (CCS), QM7-X includes an exhaustive sampling of (meta-)stable equilibrium structures---comprised of constitutional/structural isomers and stereoisomers, e.g., enantiomers and diastereomers (including cis-trans-and conformational isomers)---as well as 100 non-equilibrium structural variations thereof to reach a total of ~4.2 M molecular structures. Computed at the tightly converged quantum-mechanical PBE0+MBD level of theory, QM7-X contains global (molecular) and local (atom-in-a-molecule) properties ranging from ground state quantities (such as atomization energies and dipole moments) to response quantities (such as polarizability tensors and dispersion coefficients). By providing a systematic, extensive, and tightly converged dataset of quantum-mechanically computed physical and chemical properties, we expect that QM7-X will play a critical role in the development of next-generation machine-learning based models for exploring greater swaths of CCS and performing <em>in silico</em> design of molecules with targeted properties. The dataset is provided in eight HDF5 based files (compressed in .XZ files). One can also find here a README file with technical usage details and examples of how to access the information stored in the dataset (see createDB.py). *The paper explaining the generation of data stored in QM7-X can be found in <em>Sci Data</em> 8, 43 (2021). DOI: 10.1038/s41597-021-00812-2 . arXiv: https://arxiv.org/abs/2006.15139 .本研究介绍QM7-X数据集，这是一套涵盖逾40种物理化学性质的综合性数据集，包含约420万个平衡与非平衡分子结构，对应分子均为含至多7个非氢原子（碳、氮、氧、硫、氯）的小型有机分子。 为覆盖化学化合物空间（Chemical Compound Space, CCS）这一具有核心重要性的区域，QM7-X对（亚）稳定平衡结构进行了穷尽采样：这些结构涵盖构造异构体/结构异构体与立体异构体，例如对映异构体、非对映异构体（包含顺反异构体与构象异构体）；同时还包含100种该类结构的非平衡变体，最终总结构数量达到约420万个。 该数据集基于严格收敛的量子力学PBE0+MBD理论级别进行计算，包含全局（分子层面）与局域（分子内原子层面）性质，涵盖从基态物理量（如原子化能、偶极矩）到响应物理量（如极化率张量、色散系数）的各类参数。 凭借这套系统、全面且严格收敛的量子力学计算物理化学性质数据集，我们认为QM7-X将在下一代基于机器学习的模型开发中发挥关键作用——这些模型可用于探索更广阔的化学化合物空间，并针对目标性质开展分子的计算机模拟（in silico）设计。 本数据集以8个基于HDF5格式的文件形式提供（均已通过.XZ格式压缩）。同时附带README文件，其中包含技术使用细节与读取数据集存储信息的示例（详见createDB.py）。 *关于QM7-X数据集生成方法的详细说明可发表于《科学数据（Sci Data）》8卷43期（2021年），DOI：10.1038/s41597-021-00812-2，arXiv预印本链接：https://arxiv.org/abs/2006.15139。