Chemical Shifts in Molecular Solids by Machine Learning Datasets

Authors: Federico Paruzzo1*, Albert Hofstetter1*, Félix Musil2*, Michele Ceriotti2*, Lyndon Emsley1*, Sandip De2*

  1. Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland.
  2. Institut des Sciences et Génie Matériaux, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland.
  • Corresponding authors emails: federico.paruzzo@epfl.ch, albert.hofstetter@epfl.ch, felix.musil@epfl.ch, michele.ceriotti@epfl.ch, lyndon.emsley@epfl.ch, sandip.de@basf.com

DOI10.24435/materialscloud:2019.0023/v1 (version v1, submitted on 27 May 2019)

How to cite this entry

Federico Paruzzo, Albert Hofstetter, Félix Musil, Michele Ceriotti, Lyndon Emsley, Sandip De, Chemical Shifts in Molecular Solids by Machine Learning Datasets, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0023/v1.

Description

We present a database of energy and NMR chemical shifts DFT calculations of 2500 crystal organic solids. The structures contain only H/C/N/O atoms and were subject to all-atoms geometry optimisation. Calculations were carried out using Quantum Espresso and GIPAW.

Materials Cloud sections using this data

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Files

File name Size Description
ShiftMLv1_datasets.zip
MD5MD5: fffe034cbefd2286e4a121fbf8a10894
106.6 MiB Outputs of energy and NMR chemical shifts calculation of 2500 Quantum Espresso relaxed crystal structures of organic solids containing
README
MD5MD5: 8e561f98cbb6bcfb022c94baa7686740
1.7 KiB README file

License

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

Keywords

NMR MARVEL Quantum Espresso GIPAW Energy Calculations Organic Solids Chemical Shifts

Version history

27 May 2019 [This version]