April 20, 2023 Dataset Open Access

Fiedler, Lenz; Modine, Normand A.; Miller, Kyle D.; Cangi, Attila

JSON-LD (schema.org) Export

{
  "keywords": [], 
  "description": "<pre><em># </em>Data and Scripts for &quot;Machine learning the electronic structure of matter across temperatures&quot;\n\nThis dataset contains data and calculation scripts for the publication &quot;Machine learning the electronic structure of matter across temperatures&quot;.\nIts goal is to enable interested parties to reproduce the experiments we have carried out.\n\n<em>## </em>Prerequesites\n\nThe following software versions are needed for the python scripts:\n\n<em>- </em>`python`: 3.8.x\n<em>- </em>`mala`: 1.2.0 \n<em>- </em>`numpy`: 1.23.0 (lower version may work)\n\nFurther, make sure you have downloaded additional data such as local pseudopotentials and training data.\n\n<em>## </em>Contents\n\n<em>- </em>`data_analysis/`: Contains scripts contain useful functions to reproduce the analysis carried out on the provided \n                    data.\n<em>- </em>`model_training/`: Contains scripts that allow the training and testing of the models discussed in the accompanying\n                     publication.\n<em>- </em>`trained_models`: Contains the models discussed in the accompanying publication. Per data set, five models with \n                    different random initializations were trained. \n</pre>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "sameAs": [
    "https://www.hzdr.de/publications/Publ-36845"
  ], 
  "datePublished": "2023-04-20", 
  "distribution": [
    {
      "@type": "DataDownload", 
      "contentUrl": "https://rodare.hzdr.de/api/files/8d56b905-ad71-45a0-84bc-4bfbea16606f/ml_electronic_temperature_data.zip", 
      "fileFormat": "zip"
    }
  ], 
  "version": "v1.0.0", 
  "url": "https://rodare.hzdr.de/record/2266", 
  "identifier": "https://doi.org/10.14278/rodare.2266", 
  "@id": "https://doi.org/10.14278/rodare.2266", 
  "@context": "https://schema.org/", 
  "name": "Scripts and models for \"Machine learning the electronic structure of matter across temperatures\"", 
  "creator": [
    {
      "@type": "Person", 
      "@id": "https://orcid.org/0000-0002-8311-0613", 
      "affiliation": "HZDR / CASUS", 
      "name": "Fiedler, Lenz"
    }, 
    {
      "@type": "Person", 
      "affiliation": "Sandia National Laboratories", 
      "name": "Modine, Normand A."
    }, 
    {
      "@type": "Person", 
      "affiliation": "Sandia National Laboratories", 
      "name": "Miller, Kyle D."
    }, 
    {
      "@type": "Person", 
      "@id": "https://orcid.org/0000-0001-9162-262X", 
      "affiliation": "HZDR / CASUS", 
      "name": "Cangi, Attila"
    }
  ], 
  "@type": "Dataset"
}