Dataset Open Access

Diels-Alder reactions dataset

Rivero, Uxia; Unke, Oliver Thorsten; Meuwly, Markus; Willitsch, Stefan


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    <subfield code="a">&lt;p&gt;This is the dataset used for training the PhysNet model in &amp;quot;Reactive Atomistic Simulations of Diels-Alder Reactions: the Importance of Molecular Rotations&amp;quot;. It contains energies, forces and dipole moments calculated at the M06-2X/6-31G* level of theory for structures of all 378 possible &amp;quot;amon&amp;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.&lt;/p&gt;

&lt;p&gt;For more details, see https://arxiv.org/abs/1906.07455.&lt;/p&gt;

&lt;p&gt;[1] Huang, B. and von Lilienfeld O. A., arXiv:1707.04146 (2017)&lt;br&gt;
[2] Behler, J., Phys. Condens. Matter 26, 183001 (2014)&lt;br&gt;
[3] Behler, J., Int. J. Quantum Chem. 115, 1032 (2015)&amp;nbsp;&lt;/p&gt;</subfield>
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