Dataset Open Access
Rivero, Uxia;
Unke, Oliver Thorsten;
Meuwly, Markus;
Willitsch, Stefan
<?xml version='1.0' encoding='UTF-8'?> <record xmlns="http://www.loc.gov/MARC21/slim"> <leader>00000nmm##2200000uu#4500</leader> <datafield tag="653" ind1=" " ind2=" "> <subfield code="a">PhysNet</subfield> </datafield> <datafield tag="653" ind1=" " ind2=" "> <subfield code="a">Chemical Reactions</subfield> </datafield> <datafield tag="653" ind1=" " ind2=" "> <subfield code="a">Diels-Alder</subfield> </datafield> <controlfield tag="005">20200124192451.0</controlfield> <controlfield tag="001">3291503</controlfield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="u">University of Basel</subfield> <subfield code="0">(orcid)0000-0001-7503-406X</subfield> <subfield code="a">Unke, Oliver Thorsten</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="u">University of Basel</subfield> <subfield code="0">(orcid)0000-0001-7930-8806</subfield> <subfield code="a">Meuwly, Markus</subfield> </datafield> <datafield tag="700" ind1=" " ind2=" "> <subfield code="u">University of Basel</subfield> <subfield code="0">(orcid)0000-0002-8376-0579</subfield> <subfield code="a">Willitsch, Stefan</subfield> </datafield> <datafield tag="856" ind1="4" ind2=" "> <subfield code="s">187061706</subfield> <subfield code="z">md5:82847a775c761adf3a83a27f2555971d</subfield> <subfield code="u">https://zenodo.org/record/3291503/files/diels-alder_reactions.npz</subfield> </datafield> <datafield tag="856" ind1="4" ind2=" "> <subfield code="s">755</subfield> <subfield code="z">md5:d146e00aaa51d934228d783fe3570ac2</subfield> <subfield code="u">https://zenodo.org/record/3291503/files/read_data.py</subfield> </datafield> <datafield tag="856" ind1="4" ind2=" "> <subfield code="s">3014</subfield> <subfield code="z">md5:e9286796669f50b2614e3bb89cf62994</subfield> <subfield code="u">https://zenodo.org/record/3291503/files/README.txt</subfield> </datafield> <datafield tag="542" ind1=" " ind2=" "> <subfield code="l">open</subfield> </datafield> <datafield tag="260" ind1=" " ind2=" "> <subfield code="c">2019-07-10</subfield> </datafield> <datafield tag="909" ind1="C" ind2="O"> <subfield code="p">openaire_data</subfield> <subfield code="o">oai:zenodo.org:3291503</subfield> </datafield> <datafield tag="100" ind1=" " ind2=" "> <subfield code="u">University of Basel</subfield> <subfield code="a">Rivero, Uxia</subfield> </datafield> <datafield tag="245" ind1=" " ind2=" "> <subfield code="a">Diels-Alder reactions dataset</subfield> </datafield> <datafield tag="540" ind1=" " ind2=" "> <subfield code="u">https://creativecommons.org/licenses/by/4.0/legalcode</subfield> <subfield code="a">Creative Commons Attribution 4.0 International</subfield> </datafield> <datafield tag="650" ind1="1" ind2="7"> <subfield code="a">cc-by</subfield> <subfield code="2">opendefinition.org</subfield> </datafield> <datafield tag="520" ind1=" " ind2=" "> <subfield code="a"><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></subfield> </datafield> <datafield tag="773" ind1=" " ind2=" "> <subfield code="n">url</subfield> <subfield code="i">isCitedBy</subfield> <subfield code="a">https://arxiv.org/abs/1906.07455</subfield> </datafield> <datafield tag="773" ind1=" " ind2=" "> <subfield code="n">doi</subfield> <subfield code="i">isVersionOf</subfield> <subfield code="a">10.5281/zenodo.3291502</subfield> </datafield> <datafield tag="024" ind1=" " ind2=" "> <subfield code="a">10.5281/zenodo.3291503</subfield> <subfield code="2">doi</subfield> </datafield> <datafield tag="980" ind1=" " ind2=" "> <subfield code="a">dataset</subfield> </datafield> </record>
All versions | This version | |
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Views | 59 | 59 |
Downloads | 22 | 22 |
Data volume | 1.5 GB | 1.5 GB |
Unique views | 52 | 52 |
Unique downloads | 12 | 12 |