Dataset Open Access

Diels-Alder reactions dataset

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

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  "publisher": "Zenodo", 
  "DOI": "10.5281/zenodo.3291503", 
  "author": [
      "family": "Rivero, Uxia"
      "family": "Unke, Oliver Thorsten"
      "family": "Meuwly, Markus"
      "family": "Willitsch, Stefan"
  "issued": {
    "date-parts": [
  "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>\n\n<p>For more details, see</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)&nbsp;</p>", 
  "title": "Diels-Alder reactions dataset", 
  "type": "dataset", 
  "id": "3291503"
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