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README.md

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This repository contains source code for our machine learning model for predicting self-consistent Hubbard parameters, as presented in this work:
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Uhrin, M., Zadoks, A., Binci, L., Marzari, N., & Timrov, I. (2024). Machine learning Hubbard parameters with equivariant neural networks. http://arxiv.org/abs/2406.02457
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Uhrin, M., Zadoks, A., Binci, L., Marzari, N., & Timrov, I. (2025). Machine learning Hubbard parameters with equivariant neural networks. Npj Computational Materials, 11(1), 19. [https://doi.org/10.1038/s41524-024-01501-5i][https://www.nature.com/articles/s41524-024-01501-5]
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The experiments carried out in this work can be found in the `experiments/` folder along with all the notebooks to generate the plots.
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As an example, from experiments you can use:
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`python run.py experiment=predict_hp model=u`
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python run.py experiment=predict_hp model=u
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to run an experiment that trains a model to predict Hubbard U values from a linear-response dataset.
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