Physicochemical properties; Computational methods; Dataset; Quantum mechanics; Molecular systems
Abstract :
[en] We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for ≈4.2 million 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 million 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 physicochemical 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 in silico design of molecules with targeted properties.
Research center :
Department of Physics and Materials Science, University of Luxembourg Computational Science Division, Argonne National Laboratory Department of Chemistry and Chemical Biology, Cornell University
Disciplines :
Chemistry
Author, co-author :
Hoja, Johannes ; University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit
Medrano Sandonas, Leonardo ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)
Ernst, Brian G.; Cornell University > Department of Chemistry and Chemical Biology
Vazquez-Mayagoitia, Alvaro; Argonne National Laboratory > Computational Science Division
DiStasio Jr., Robert A.; Cornell University > Department of Chemistry and Chemical Biology
Tkatchenko, Alexandre ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)
External co-authors :
yes
Language :
English
Title :
QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules