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

Journal Article · · Scientific Data
ORCiD logo [1];  [2];  [3];  [4]; ORCiD logo [3];  [2]
  1. Univ. of Luxembourg (Luxembourg); Univ. of Graz (Austria)
  2. Univ. of Luxembourg (Luxembourg)
  3. Cornell Univ., Ithaca, NY (United States)
  4. Argonne National Lab. (ANL), Lemont, IL (United States)
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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 Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Organization:
European Research Council (ERC); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division
Grant/Contract Number:
AC02-06CH11357
OSTI ID:
1777928
Journal Information:
Scientific Data, Vol. 8, Issue 1; ISSN 2052-4463
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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