December 2, 2025 Dataset Open Access

Tahmasbi, Hossein; Beerbaum, Michael; Brzoza, Bartosz; Cangi, Attila; Kühne, Thomas Dae-Song

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{
  "@type": "Dataset", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "url": "https://rodare.hzdr.de/record/4170", 
  "creator": [
    {
      "@type": "Person", 
      "name": "Tahmasbi, Hossein", 
      "@id": "https://orcid.org/0000-0002-3072-8217"
    }, 
    {
      "@type": "Person", 
      "name": "Beerbaum, Michael"
    }, 
    {
      "@type": "Person", 
      "name": "Brzoza, Bartosz", 
      "@id": "https://orcid.org/0009-0007-3618-0428"
    }, 
    {
      "@type": "Person", 
      "name": "Cangi, Attila", 
      "@id": "https://orcid.org/0000-0001-9162-262X"
    }, 
    {
      "@type": "Person", 
      "name": "K\u00fchne, Thomas Dae-Song"
    }
  ], 
  "datePublished": "2025-12-02", 
  "identifier": "https://doi.org/10.14278/rodare.4170", 
  "@context": "https://schema.org/", 
  "description": "<p>You can find the Python scripts we developed&nbsp;to train a neural network model to predict the electron delocalization energies of water molecules here. The training datasets are not included but can be provided upon reasonable request.</p>", 
  "name": "Data publication: Data publication: Scalable Machine Learning Model for Energy Decomposition Analysis in Aqueous Systems", 
  "@id": "https://doi.org/10.14278/rodare.4170", 
  "sameAs": [
    "https://www.hzdr.de/publications/Publ-42346"
  ], 
  "distribution": [
    {
      "@type": "DataDownload", 
      "fileFormat": "gz", 
      "contentUrl": "https://rodare.hzdr.de/api/files/1e33afe9-46b2-4f14-b1c4-c990b8d2c8b0/ALMO_nn_scripts.tar.gz"
    }
  ], 
  "keywords": []
}