The Cartesian Atomic Cluster Expansion (CACE) is a new approach for developing machine learning interatomic potentials. This method utilizes Cartesian coordinates to provide a complete description of atomic environments, maintaining interaction body orders. It integrates low-dimensional embeddings of chemical elements with inter-atomic message passing.
- Python 3.6 or higher
- NumPy
- ASE (Atomic Simulation Environment)
- PyTorch
- matscipy
Please refer to the setup.py file for installation instructions.
Example scripts can be found in [https://github.com/BingqingCheng/cacefit].
This project is licensed under the MIT License - see the LICENSE file for details.
For any queries regarding CACE, please contact Bingqing Cheng at tonicbq@gmail.com.