Reference : QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
Physics and Materials Science
http://hdl.handle.net/10993/46074
QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
English
Hoja, Johannes [University of Luxembourg > Faculty of Science, Technology and Communication (FSTC) > Physics and Materials Science Research Unit >]
Medrano Sandonas, Leonardo mailto [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 mailto [University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS) >]
2-Feb-2021
Scientific Data
Nature Publishing Group
8
43
Yes (verified by ORBilu)
International
2052-4463
London
United Kingdom
[en] Physicochemical properties ; Computational methods ; Dataset ; Quantum mechanics ; Molecular systems
[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.
Department of Physics and Materials Science, University of Luxembourg ; Computational Science Division, Argonne National Laboratory ; Department of Chemistry and Chemical Biology, Cornell University
European Research Council (ERC-CoG grant BeStMo) ; College of Arts and Sciences at Cornell University
http://hdl.handle.net/10993/46074
10.1038/s41597-021-00812-2
https://www.nature.com/articles/s41597-021-00812-2

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