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
Files
(199.9 kB)
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ALMO_nn_scripts.tar.gz
md5:ef0f2cce8141018a9bb4d1369853034f |
199.9 kB | Download |
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| Views | 313 | 313 |
| Downloads | 13 | 13 |
| Data volume | 2.6 MB | 2.6 MB |
| Unique views | 305 | 305 |
| Unique downloads | 13 | 13 |
- Publication date:
- December 2, 2025
- DOI:
-
- Related identifiers:
- Identical to:
https://www.hzdr.de/publications/Publ-42346 - Referenced by:
https://www.hzdr.de/publications/Publ-41905 - Communities:
- License (for files):
- Creative Commons Attribution 4.0 International