Published June 10, 2020 | Version v1
Dataset Open

Quantum mechanical dipole moments in the QM7b, 21k molecules of QM9, and MuML showcase datasets

  • 1. Laboratory of Computational Science and Modeling (COSMO), Institute of Materials (IMX), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
  • 2. Atomistic Simulation Centre, School of Mathematics and Physics, Queens University Belfast, Belfast BT7 1NN, United Kingdom
  • 3. Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY 14853, USA

* Contact person

Description

Molecular dipole moments of the QM7b dataset, a random sample of 21'000 molecules from the QM9 dataset, and the MuML showcase set (including the four challenge series) described in the linked publication.

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References

Journal reference (Paper in which the data is discussed and used to build machine learning models)
M. Veit, D. M. Wilkins, Y. Yang, R. A. DiStasio Jr., M. Ceriotti, J. Chem. Phys. 153 (2), 024113 (2020), doi: 10.1063/5.0009106

Journal reference (Paper in which the data is discussed and used to build machine learning models)
M. Veit, D. M. Wilkins, Y. Yang, R. A. DiStasio Jr., M. Ceriotti, J. Chem. Phys. 153 (2), 024113 (2020)

Preprint (Preprint where the data is discussed and used to build models)
M. Veit, D. M. Wilkins, Y. Yang, R. A. DiStasio Jr., M. Ceriotti, arXiv:2003.12437 [physics] (2020)