Learning Equivariant Non-Local Electron Density Functionals

⚠️ DISCLAIMER: This repository is currently under construction. Code and documentation may be incomplete or subject to change. ⚠️

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

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

Installation

1. Install uv:

   curl -LsSf https://astral.sh/uv/install.sh | sh

2. Create a virtual environment and install dependencies

   uv sync
   source .venv/bin/activate

Contact

Please contact [email protected] and [email protected] 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}
}