July 10, 2019 Dataset Open Access

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": [
      [
        2019, 
        7, 
        10
      ]
    ]
  }, 
  "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 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)&nbsp;</p>", 
  "title": "Diels-Alder reactions dataset", 
  "type": "dataset", 
  "id": "3291503"
}