December 2, 2025 Dataset Open Access

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

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{
  "publisher": "Rodare", 
  "issued": {
    "date-parts": [
      [
        2025, 
        12, 
        2
      ]
    ]
  }, 
  "title": "Data publication: Scalable Machine Learning Model for Energy Decomposition Analysis in Aqueous Systems", 
  "id": "4170", 
  "DOI": "10.14278/rodare.4170", 
  "author": [
    {
      "family": "Tahmasbi, Hossein"
    }, 
    {
      "family": "Beerbaum, Michael"
    }, 
    {
      "family": "Brzoza, Bartosz"
    }, 
    {
      "family": "Cangi, Attila"
    }, 
    {
      "family": "K\u00fchne, Thomas Dae-Song"
    }
  ], 
  "abstract": "<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.&nbsp;The open-source implementation of this work is available on GitHub: <a href=\"https://github.com/htahmasbi/ALMO_EDA.git?utm_source=chatgpt.com\">https://github.com/htahmasbi/ALMO_EDA.git</a>&nbsp;</p>", 
  "type": "dataset"
}