Federico Paruzzo^1*, Albert Hofstetter^1*, Félix Musil^2*, Michele Ceriotti^2*, Lyndon Emsley^1*, Sandip De^2*

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]

Publication date: May 27, 2019

How to cite this record

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

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.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

MARVEL NMR Quantum Espresso GIPAW Energy Calculations Organic Solids Chemical Shifts