Dataset Open Access
Rivero, Uxia;
Unke, Oliver Thorsten;
Meuwly, Markus;
Willitsch, Stefan
{ "publisher": "Zenodo", "DOI": "10.5281/zenodo.3291503", "author": [ { "family": "Rivero, Uxia" }, { "family": "Unke, Oliver Thorsten" }, { "family": "Meuwly, Markus" }, { "family": "Willitsch, Stefan" } ], "issued": { "date-parts": [ [ 2019, 7, 10 ] ] }, "abstract": "<p>This is the dataset used for training the PhysNet model in "Reactive Atomistic Simulations of Diels-Alder Reactions: the Importance of Molecular Rotations". It contains energies, forces and dipole moments calculated at the M06-2X/6-31G* level of theory for structures of all 378 possible "amon" [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>\n\n<p>For more details, see https://arxiv.org/abs/1906.07455.</p>\n\n<p>[1] Huang, B. and von Lilienfeld O. A., arXiv:1707.04146 (2017)<br>\n[2] Behler, J., Phys. Condens. Matter 26, 183001 (2014)<br>\n[3] Behler, J., Int. J. Quantum Chem. 115, 1032 (2015) </p>", "title": "Diels-Alder reactions dataset", "type": "dataset", "id": "3291503" }
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Data volume | 1.5 GB | 1.5 GB |
Unique views | 52 | 52 |
Unique downloads | 12 | 12 |