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Chemical Shifts in Molecular Solids by Machine Learning Datasets

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]

Publication date: Oct 22, 2019

How to cite this record

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 2019.0023/v2 (2019), https://doi.org/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.

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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.
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 method used to make the CSD-2k and CSD-500 sets is described)
F.M. Paruzzo, A. Hofstetter, F. Musil, S. De, M. Ceriotti, L. Emsley, Nature communications 9(1), 4501 (2018) doi:10.1038/s41467-018-06972-x
Journal reference (Paper in which the method used to make the CSD-3k+S546 and CSD-500+S104 sets is described)
A.E. Engel, A. Anelli, A. Hofstetter, F.M. Paruzzo, L. Emsley, M. Ceriotti, Phys. Chem. Chem. Phys., just accepted (2019) doi:10.1039/C9CP04489B
Journal reference (Paper for which the CSD-3k+S546 and CSD-500+S104 were created and first used)
A. Hofstetter, M. Balodis, F.M. Paruzzo, Widdifield, C.M., G. Stevanato, A.C. Pinon, P.J. Bygrave, G. Day, L. Emsley, J. Am. Chem. Soc XXX, XXX-XXX (2019) doi:10.1021/jacs.9b03908

Keywords

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

Version history:

2019.0023/v2 (version v2) [This version] Oct 22, 2019 DOI10.24435/materialscloud:2019.0023/v2
2019.0023/v1 (version v1) May 27, 2019 DOI10.24435/materialscloud:2019.0023/v1