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

Max Veit1*, David M. Wilkins1,2*, Yang Yang3*, Robert A. DiStasio Jr.3*, Michele Ceriotti1*

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

* Corresponding authors emails: max.veit@epfl.ch, wilkinsd@outlook.com, yy692@cornell.edu, distasio@cornell.edu, michele.ceriotti@epfl.ch
DOI10.24435/materialscloud:2k-3h [version v1]

Publication date: Jun 10, 2020

How to cite this record

Max Veit, David M. Wilkins, Yang Yang, Robert A. DiStasio Jr., Michele Ceriotti, Quantum mechanical dipole moments in the QM7b, 21k molecules of QM9, and MuML showcase datasets, Materials Cloud Archive 2020.56 (2020), doi: 10.24435/materialscloud:2k-3h.

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.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive record.

Files

File name Size Description
qm7b_shuffle2_dipoles.xyz
MD5md5:72eadf04671e44bf7d19158d35c6007d
8.6 MiB QM7b dataset with dipoles (in Debye) from B3LYP and CCSD, XYZ format, order randomized as in paper
qm9_traintest_dipoles.xyz
MD5md5:a57af57ba5d0f0640631b5aa953737fd
22.3 MiB QM9 sample with dipoles from B3LYP, XYZ format, ordered as described in README
muml_showcase_dipoles.xyz
MD5md5:2456fe3eed8fb4545e8360172ed65555
71.0 KiB MuML showcase with dipoles from B3LYP, CCSD, and SCAN0, in XYZ format
challenge_ahelix_geoms.xyz
MD5md5:573be81ed7e8d8a159523e702449bf6f
22.4 KiB Alpha-helix challenge series with dipoles from B3LYP, in XYZ format
challenge_bstrand_geoms.xyz
MD5md5:b3fe155c22bec4dcf1789079a55ecbc5
12.4 KiB Beta-strand challenge series with dipoles from B3LYP, in XYZ format
challenge_glycine_geoms.xyz
MD5md5:295db7885ccca4a55c6d02142a037657
8.7 KiB Polyenoic amino acid challenge series with dipoles from B3LYP, in XYZ format
challenge_saturated_glycine_geoms.xyz
MD5md5:b54c0a81064e00c0b4c46fa4de86134f
10.9 KiB n-amino carboxylic acid (saturated stretched glycine) challenge series with dipoles from B3LYP, in XYZ format
README.md
MD5md5:b73916a1ca71da13a2589a047880b914
2.2 KiB More detailed technical description of the data

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External 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
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)

Keywords

Molecular dipole DFT CCSD MARVEL/DD1 ERC

Version history:

2020.56 (version v1) [This version] Jun 10, 2020 DOI10.24435/materialscloud:2k-3h