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# Learning Equivariant Non-Local Electron Density Functionals
![Title](https://raw.githubusercontent.com/ESEberhard/eg-xc/main/figures/title.png)

<div style="color: red; font-weight: bold; padding: 10px; border: 2px solid red; text-align: center; margin-bottom: 20px;">
⚠️ DISCLAIMER: This repository is not maintained. EG-XC has been fully integrated here: https://github.com/ESEberhard/ML4DFT ⚠️
</div>

Reference implementation of Equivariant Graph Exchange Correlation (EG-XC) from

*Learning Equivariant Non-Local Electron Density Functionals* <br>
by Nicholas Gao*, Eike Eberhard* and Stephan Günnemann <br>
published as Spotlight at ICLR 2025. <br>
https://openreview.net/forum?id=FhBT596F1X

## Installation
1. Install [`uv`](https://docs.astral.sh/uv/):
    ```bash
    curl -LsSf https://astral.sh/uv/install.sh | sh
    ```
2. Create a virtual environment and install dependencies
    ```sh
    uv sync
    source .venv/bin/activate
    ```

## Contact
Please contact [n.gao@tum.de](mailto:n.gao@tum.de) and [e.eberhard@tum.de](mailto:e.eberhard@tum.de) if you have any questions.

## Cite
Please cite our paper if you use our method or code in your own works:
```
@inproceedings{gao_eberhard_2025_egxc,
    title={Learning Equivariant Non-Local Electron Density Functionals},
    author={Nicholas Gao and Eike Eberhard and Stephan G{\"u}nnemann},
    booktitle={The Thirteenth International Conference on Learning Representations},
    year={2025}
}
```

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