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Diels-Alder reactions dataset

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


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{
  "description": "<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>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "affiliation": "University of Basel", 
      "@type": "Person", 
      "name": "Rivero, Uxia"
    }, 
    {
      "affiliation": "University of Basel", 
      "@id": "https://orcid.org/0000-0001-7503-406X", 
      "@type": "Person", 
      "name": "Unke, Oliver Thorsten"
    }, 
    {
      "affiliation": "University of Basel", 
      "@id": "https://orcid.org/0000-0001-7930-8806", 
      "@type": "Person", 
      "name": "Meuwly, Markus"
    }, 
    {
      "affiliation": "University of Basel", 
      "@id": "https://orcid.org/0000-0002-8376-0579", 
      "@type": "Person", 
      "name": "Willitsch, Stefan"
    }
  ], 
  "url": "https://zenodo.org/record/3291503", 
  "datePublished": "2019-07-10", 
  "keywords": [
    "PhysNet", 
    "Chemical Reactions", 
    "Diels-Alder"
  ], 
  "@context": "https://schema.org/", 
  "distribution": [
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      "contentUrl": "https://zenodo.org/api/files/74987c6c-1638-4494-b03e-ade22972faa4/README.txt", 
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  ], 
  "identifier": "https://doi.org/10.5281/zenodo.3291503", 
  "@id": "https://doi.org/10.5281/zenodo.3291503", 
  "@type": "Dataset", 
  "name": "Diels-Alder reactions dataset"
}
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