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Dataset and scripts for A Deep Dive into Machine Learning Density Functional Theory for Materials Science and Chemistry

Fiedler, Lenz; Shah, Karan; Cangi, Attila; Bussmann, Michael


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{
  "version": "v1.0.0", 
  "type": "dataset", 
  "issued": {
    "date-parts": [
      [
        2021, 
        10, 
        1
      ]
    ]
  }, 
  "title": "Dataset and scripts for A Deep Dive into Machine Learning Density Functional Theory for Materials Science and Chemistry", 
  "DOI": "10.14278/rodare.1197", 
  "abstract": "<p>This dataset contains additional data for the publication &quot;A Deep Dive into Machine Learning Density Functional Theory for Materials Science and Chemistry&quot;. Its goal is to enable interested people to reproduce the citation analysis carried out in the aforementioned publication. &nbsp;</p>\n\n<p>&nbsp;</p>\n\n<p><strong>Prerequesites</strong></p>\n\n<p>The following software versions were used for the python version of this dataset:</p>\n\n<p>Python: 3.8.6</p>\n\n<p>Scholarly: 1.2.0</p>\n\n<p>Pyzotero: 1.4.24</p>\n\n<p>Numpy: 1.20.1</p>\n\n<p>&nbsp;</p>\n\n<p><strong>Contents</strong></p>\n\n<p>results/ : Contains the .csv files that were the results of the citation analysis.&nbsp; Paper groupings follow the ones outlined in the publication.</p>\n\n<p>scripts/ : Contains scripts to perform the citation analysis.</p>\n\n<p>Zotero.cached.pkl : Contains the cached Zotero library.</p>\n\n<p>&nbsp;</p>\n\n<p><strong>Usage</strong></p>\n\n<p>In order to reproduce the results of the citation analysis, you can use citation_analysis.py in conjunction with cached Zotero library. Manual additions can be verified using the check_consistency script.<br>\nPlease note that you will need a Tor key for the citation analysis, and access to our Zotero library if you don&#39;t want to use the cached version. If you need this access, simply contact us.</p>\n\n<p>&nbsp;</p>", 
  "id": "1197", 
  "language": "eng", 
  "author": [
    {
      "family": "Fiedler, Lenz"
    }, 
    {
      "family": "Shah, Karan"
    }, 
    {
      "family": "Cangi, Attila"
    }, 
    {
      "family": "Bussmann, Michael"
    }
  ], 
  "publisher": "Rodare"
}
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