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

<p>Here, we introduce QM7-X, a comprehensive dataset of &gt; 40&nbsp;physicochemical properties for ~4.2&nbsp;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.,&nbsp;enantiomers and diastereomers (including cis-trans-and conformational isomers)---as well as 100&nbsp;non-equilibrium structural variations thereof to reach a total of ~4.2&nbsp;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>&nbsp;design of molecules with targeted properties.</p> <p>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).&nbsp;</p> <p>*The paper explaining the generation of data stored in QM7-X can be found in <em>Sci Data</em>&nbsp;8,&nbsp;43 (2021). DOI: 10.1038/s41597-021-00812-2 . arXiv:&nbsp;https://arxiv.org/abs/2006.15139 .</p>