Chemical Shifts in Molecular Solids by Machine Learning Datasets

Authors: Michele Ceriotti1*, Lyndon Emsley2*, Federico Paruzzo2, Albert Hofstetter2, Félix Musil1, Sandip De1, Edgar A. Engel1, Andrea Anelli1

  1. Institut des Sciences et Génie Matériaux, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland.
  2. Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland.
  • Corresponding authors emails: michele.ceriotti@epfl.ch, lyndon.emsley@epfl.ch

DOI10.24435/materialscloud:2019.0023/v2 (version v2, submitted on 22 October 2019)

How to cite this entry

Michele Ceriotti, Lyndon Emsley, Federico Paruzzo, Albert Hofstetter, Félix Musil, Sandip De, Edgar A. Engel, Andrea Anelli, Chemical Shifts in Molecular Solids by Machine Learning Datasets, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0023/v2.

Description

We present a database of energy and NMR chemical shifts DFT calculations of 4150 crystal organic solids. The structures contain only H/C/N/O/S atoms and were subject to all-atoms geometry optimisation. Calculations were carried out using Quantum Espresso and GIPAW.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive entry.

Files

File name Size Description
ShiftMLv1.1_datasets.zip
MD5MD5: 7bc3d935155e582e8393c67227f486fd
78.4 MiB Outputs of energy and NMR chemical shifts calculation of 4150 Quantum Espresso relaxed crystal structures of organic solids containing
README
MD5MD5: 64e1f3155233eed41be053860c2e7ef5
3.9 KiB README file

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External references

Journal reference (Paper in which the method used to make the CSD-2k and CSD-500 sets is described)
Journal reference (Paper in which the method used to make the CSD-3k+S546 and CSD-500+S104 sets is described)
Journal reference (Paper for which the CSD-3k+S546 and CSD-500+S104 were created and first used)

Keywords

NMR Quantum Espresso GIPAW Energy Calculations Organic Solids Chemical Shifts SNSF MARVEL/DD1

Version history

22 October 2019 [This version]

27 May 2019