Chemical Shifts in Molecular Solids by Machine Learning Datasets
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{
"updated": "2019-10-22T00:00:00+00:00",
"created": "2020-05-12T13:52:49.945912+00:00",
"id": "138",
"metadata": {
"owner": 42,
"mcid": "2019.0023/v2",
"_files": [
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"checksum": "md5:7bc3d935155e582e8393c67227f486fd",
"description": "Outputs of energy and NMR chemical shifts calculation of 4150 Quantum Espresso relaxed crystal structures of organic solids containing ",
"key": "ShiftMLv1.1_datasets.zip",
"size": 82251047
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"checksum": "md5:64e1f3155233eed41be053860c2e7ef5",
"description": "README file",
"key": "README",
"size": 3973
}
],
"contributors": [
{
"givennames": "Michele",
"affiliations": [
"Institut des Sciences et G\u00e9nie Mat\u00e9riaux, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
],
"familyname": "Ceriotti",
"email": "michele.ceriotti@epfl.ch"
},
{
"givennames": "Lyndon",
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
],
"familyname": "Emsley",
"email": "lyndon.emsley@epfl.ch"
},
{
"givennames": "Federico",
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
],
"familyname": "Paruzzo"
},
{
"givennames": "Albert",
"affiliations": [
"Institut des Sciences et Ing\u00e9nierie Chimiques, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
],
"familyname": "Hofstetter"
},
{
"givennames": "F\u00e9lix",
"affiliations": [
"Institut des Sciences et G\u00e9nie Mat\u00e9riaux, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
],
"familyname": "Musil"
},
{
"givennames": "Sandip",
"affiliations": [
"Institut des Sciences et G\u00e9nie Mat\u00e9riaux, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
],
"familyname": "De"
},
{
"givennames": "Edgar A.",
"affiliations": [
"Institut des Sciences et G\u00e9nie Mat\u00e9riaux, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
],
"familyname": "Engel"
},
{
"givennames": "Andrea",
"affiliations": [
"Institut des Sciences et G\u00e9nie Mat\u00e9riaux, Ecole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland."
],
"familyname": "Anelli"
}
],
"status": "published",
"keywords": [
"NMR",
"Quantum Espresso",
"GIPAW",
"Energy Calculations",
" Organic Solids",
"Chemical Shifts",
"SNSF",
"MARVEL/DD1"
],
"id": "138",
"version": 2,
"license_addendum": "",
"conceptrecid": "136",
"title": "Chemical Shifts in Molecular Solids by Machine Learning Datasets",
"doi": "10.24435/materialscloud:2019.0023/v2",
"is_last": true,
"publication_date": "Oct 22, 2019, 00:00:00",
"_oai": {
"id": "oai:materialscloud.org:138"
},
"license": "Creative Commons Attribution 4.0 International",
"edited_by": 98,
"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.",
"references": [
{
"url": "https://doi.org/10.1038/s41467-018-06972-x",
"doi": "10.1038/s41467-018-06972-x",
"comment": "Paper in which the method used to make the CSD-2k and CSD-500 sets is described",
"type": "Journal reference",
"citation": "F.M. Paruzzo, A. Hofstetter, F. Musil, S. De, M. Ceriotti, L. Emsley, Nature communications 9(1), 4501 (2018) "
},
{
"url": "https://doi.org/10.1039/C9CP04489B",
"doi": "10.1039/C9CP04489B",
"comment": "Paper in which the method used to make the CSD-3k+S546 and CSD-500+S104 sets is described",
"type": "Journal reference",
"citation": "A.E. Engel, A. Anelli, A. Hofstetter, F.M. Paruzzo, L. Emsley, M. Ceriotti, Phys. Chem. Chem. Phys., just accepted (2019)"
},
{
"url": "https://doi.org/10.1021/jacs.9b03908",
"doi": "10.1021/jacs.9b03908",
"comment": "Paper for which the CSD-3k+S546 and CSD-500+S104 were created and first used",
"type": "Journal reference",
"citation": "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) "
}
]
},
"revision": 1
}