Dataset Open Access

Data publication: Scalable Machine Learning Model for Energy Decomposition Analysis in Aqueous Systems

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

You can find the Python scripts we developed 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. The open-source implementation of this work is available on GitHub: https://github.com/htahmasbi/ALMO_EDA.git 

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Publication date:
December 2, 2025
DOI:
10.14278/rodare.4170

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