Chemical Shifts in Molecular Solids by Machine Learning Datasets

DOI

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.

Identifier
DOI https://doi.org/10.24435/materialscloud:2019.0023/v1
Related Identifier https://doi.org/10.1038/s41467-018-06972-x
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:ca-t7
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:137
Provenance
Creator Paruzzo, Federico; Hofstetter, Albert; Musil, Félix; Ceriotti, Michele; Emsley, Lyndon; De, Sandip
Publisher Materials Cloud
Contributor Paruzzo, Federico; Hofstetter, Albert; Musil, Félix; Ceriotti, Michele; Emsley, Lyndon; De, Sandip
Publication Year 2019
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/zip; application/octet-stream; text/markdown
Discipline Materials Science and Engineering