Dataset Open Access
Rivero, Uxia;
Unke, Oliver Thorsten;
Meuwly, Markus;
Willitsch, Stefan
<?xml version='1.0' encoding='utf-8'?> <resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-4" xsi:schemaLocation="http://datacite.org/schema/kernel-4 http://schema.datacite.org/meta/kernel-4.1/metadata.xsd"> <identifier identifierType="DOI">10.5281/zenodo.3291503</identifier> <creators> <creator> <creatorName>Rivero, Uxia</creatorName> <givenName>Uxia</givenName> <familyName>Rivero</familyName> <affiliation>University of Basel</affiliation> </creator> <creator> <creatorName>Unke, Oliver Thorsten</creatorName> <givenName>Oliver Thorsten</givenName> <familyName>Unke</familyName> <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-7503-406X</nameIdentifier> <affiliation>University of Basel</affiliation> </creator> <creator> <creatorName>Meuwly, Markus</creatorName> <givenName>Markus</givenName> <familyName>Meuwly</familyName> <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-7930-8806</nameIdentifier> <affiliation>University of Basel</affiliation> </creator> <creator> <creatorName>Willitsch, Stefan</creatorName> <givenName>Stefan</givenName> <familyName>Willitsch</familyName> <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-8376-0579</nameIdentifier> <affiliation>University of Basel</affiliation> </creator> </creators> <titles> <title>Diels-Alder reactions dataset</title> </titles> <publisher>Zenodo</publisher> <publicationYear>2019</publicationYear> <subjects> <subject>PhysNet</subject> <subject>Chemical Reactions</subject> <subject>Diels-Alder</subject> </subjects> <dates> <date dateType="Issued">2019-07-10</date> </dates> <resourceType resourceTypeGeneral="Dataset"/> <alternateIdentifiers> <alternateIdentifier alternateIdentifierType="url">https://zenodo.org/record/3291503</alternateIdentifier> </alternateIdentifiers> <relatedIdentifiers> <relatedIdentifier relatedIdentifierType="URL" relationType="IsCitedBy">https://arxiv.org/abs/1906.07455</relatedIdentifier> <relatedIdentifier relatedIdentifierType="DOI" relationType="IsVersionOf">10.5281/zenodo.3291502</relatedIdentifier> </relatedIdentifiers> <rightsList> <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights> <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights> </rightsList> <descriptions> <description descriptionType="Abstract"><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. Quantum Chem. 115, 1032 (2015)&nbsp;</p></description> </descriptions> </resource>
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