Dataset Open Access
Rivero, Uxia;
Unke, Oliver Thorsten;
Meuwly, Markus;
Willitsch, Stefan
<?xml version='1.0' encoding='utf-8'?> <rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:adms="http://www.w3.org/ns/adms#" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:dct="http://purl.org/dc/terms/" xmlns:dctype="http://purl.org/dc/dcmitype/" xmlns:dcat="http://www.w3.org/ns/dcat#" xmlns:duv="http://www.w3.org/ns/duv#" xmlns:foaf="http://xmlns.com/foaf/0.1/" xmlns:frapo="http://purl.org/cerif/frapo/" xmlns:geo="http://www.w3.org/2003/01/geo/wgs84_pos#" xmlns:gsp="http://www.opengis.net/ont/geosparql#" xmlns:locn="http://www.w3.org/ns/locn#" xmlns:org="http://www.w3.org/ns/org#" xmlns:owl="http://www.w3.org/2002/07/owl#" xmlns:prov="http://www.w3.org/ns/prov#" xmlns:rdfs="http://www.w3.org/2000/01/rdf-schema#" xmlns:schema="http://schema.org/" xmlns:skos="http://www.w3.org/2004/02/skos/core#" xmlns:vcard="http://www.w3.org/2006/vcard/ns#" xmlns:wdrs="http://www.w3.org/2007/05/powder-s#"> <rdf:Description rdf:about="https://doi.org/10.5281/zenodo.3291503"> <rdf:type rdf:resource="http://www.w3.org/ns/dcat#Dataset"/> <dct:type rdf:resource="http://purl.org/dc/dcmitype/Dataset"/> <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://doi.org/10.5281/zenodo.3291503</dct:identifier> <foaf:page rdf:resource="https://doi.org/10.5281/zenodo.3291503"/> <dct:creator> <rdf:Description> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <foaf:name>Rivero, Uxia</foaf:name> <foaf:givenName>Uxia</foaf:givenName> <foaf:familyName>Rivero</foaf:familyName> <org:memberOf> <foaf:Organization> <foaf:name>University of Basel</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description rdf:about="http://orcid.org/0000-0001-7503-406X"> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string">0000-0001-7503-406X</dct:identifier> <foaf:name>Unke, Oliver Thorsten</foaf:name> <foaf:givenName>Oliver Thorsten</foaf:givenName> <foaf:familyName>Unke</foaf:familyName> <org:memberOf> <foaf:Organization> <foaf:name>University of Basel</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description rdf:about="http://orcid.org/0000-0001-7930-8806"> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string">0000-0001-7930-8806</dct:identifier> <foaf:name>Meuwly, Markus</foaf:name> <foaf:givenName>Markus</foaf:givenName> <foaf:familyName>Meuwly</foaf:familyName> <org:memberOf> <foaf:Organization> <foaf:name>University of Basel</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:creator> <rdf:Description rdf:about="http://orcid.org/0000-0002-8376-0579"> <rdf:type rdf:resource="http://xmlns.com/foaf/0.1/Agent"/> <dct:identifier rdf:datatype="http://www.w3.org/2001/XMLSchema#string">0000-0002-8376-0579</dct:identifier> <foaf:name>Willitsch, Stefan</foaf:name> <foaf:givenName>Stefan</foaf:givenName> <foaf:familyName>Willitsch</foaf:familyName> <org:memberOf> <foaf:Organization> <foaf:name>University of Basel</foaf:name> </foaf:Organization> </org:memberOf> </rdf:Description> </dct:creator> <dct:title>Diels-Alder reactions dataset</dct:title> <dct:publisher> <foaf:Agent> <foaf:name>Zenodo</foaf:name> </foaf:Agent> </dct:publisher> <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#gYear">2019</dct:issued> <dcat:keyword>PhysNet</dcat:keyword> <dcat:keyword>Chemical Reactions</dcat:keyword> <dcat:keyword>Diels-Alder</dcat:keyword> <dct:issued rdf:datatype="http://www.w3.org/2001/XMLSchema#date">2019-07-10</dct:issued> <owl:sameAs rdf:resource="https://zenodo.org/record/3291503"/> <adms:identifier> <adms:Identifier> <skos:notation rdf:datatype="http://www.w3.org/2001/XMLSchema#anyURI">https://zenodo.org/record/3291503</skos:notation> <adms:schemeAgency>url</adms:schemeAgency> </adms:Identifier> </adms:identifier> <dct:relation rdf:resource="https://arxiv.org/abs/1906.07455"/> <dct:isVersionOf rdf:resource="https://doi.org/10.5281/zenodo.3291502"/> <dct:description><p>This is the dataset used for training the PhysNet model in &quot;Reactive Atomistic Simulations of Diels-Alder Reactions: the Importance of Molecular Rotations&quot;. It contains energies, forces and dipole moments calculated at the M06-2X/6-31G* level of theory for structures of all 378 possible &quot;amon&quot; [1] structures of 2,3-dibromo-1,3-butadiene (DBB) and maleic anhydride (MA) at multiple geometries sampled by running Langevin dynamics at 1000 K at the PM7 level of theory. Additional geometries were generated by adaptive sampling [2,3]. In total, the dataset contains 224483 data points.</p> <p>For more details, see https://arxiv.org/abs/1906.07455.</p> <p>[1] Huang, B. and von Lilienfeld O. A., arXiv:1707.04146 (2017)<br> [2] Behler, J., Phys. Condens. Matter 26, 183001 (2014)<br> [3] Behler, J., Int. J. 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Data volume | 1.5 GB | 1.5 GB |
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Unique downloads | 12 | 12 |