# python-ace

**Repository Path**: pfsuo/python-ace

## Basic Information

- **Project Name**: python-ace
- **Description**: python ace from github
- **Primary Language**: Unknown
- **License**: Not specified
- **Default Branch**: master
- **Homepage**: None
- **GVP Project**: No

## Statistics

- **Stars**: 0
- **Forks**: 0
- **Created**: 2023-11-21
- **Last Updated**: 2025-10-09

## Categories & Tags

**Categories**: Uncategorized

**Tags**: None

## README

# Description

This repository contains `pacemaker` - a tool for fitting of interatomic potentials in a general nonlinear Atomic Cluster Expansion (ACE) form.
It is based on the `pyace` (this repo) and `tensorpotential`([another repo](https://github.com/ICAMS/TensorPotential)) Python packages.

# Installation

Please follow [these](https://pacemaker.readthedocs.io/en/latest/pacemaker/install/) instructions.


# Documentation

Please see the `docs` folder for documentation or check [online documentation](https://pacemaker.readthedocs.io/)


# Citation

Please cite following papers:

* [Bochkarev, A., Lysogorskiy, Y., Menon, S., Qamar, M., Mrovec, M. and Drautz, R. Efficient parametrization of the atomic cluster expansion. Physical Review Materials 6(1) 013804 (2022)](https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.6.013804)
* [Lysogorskiy, Y., Oord, C. v. d., Bochkarev, A., Menon, S., Rinaldi, M., Hammerschmidt, T., Mrovec, M., Thompson, A., Csányi, G., Ortner, C. and  Drautz, R. Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon. npj Computational Materials 7(1), 1-12 (2021)](https://www.nature.com/articles/s41524-021-00559-9)
* [Drautz, R. Atomic cluster expansion for accurate and transferable interatomic potentials. Physical Review B, 99(1), 014104 (2019)](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.99.014104)

BibTeX:

```bibtex
@article{bochkarev2022efficient,
  title={Efficient parametrization of the atomic cluster expansion},
  author={Bochkarev, Anton and Lysogorskiy, Yury and Menon, Sarath and Qamar, Minaam and Mrovec, Matous and Drautz, Ralf},
  journal={Physical Review Materials},
  volume={6},
  number={1},
  pages={013804},
  year={2022},
  publisher={APS}
}

@article{lysogorskiy2021performant,
  title={Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon},
  author={Lysogorskiy, Yury and Oord, Cas van der and Bochkarev, Anton and Menon, Sarath and Rinaldi, Matteo and Hammerschmidt, Thomas and Mrovec, Matous and Thompson, Aidan and Cs{\'a}nyi, G{\'a}bor and Ortner, Christoph and others},
  journal={npj Computational Materials},
  volume={7},
  number={1},
  pages={1--12},
  year={2021},
  publisher={Nature Publishing Group}
}

@article{drautz2019atomic,
  title={Atomic cluster expansion for accurate and transferable interatomic potentials},
  author={Drautz, Ralf},
  journal={Physical Review B},
  volume={99},
  number={1},
  pages={014104},
  year={2019},
  publisher={APS}
}
```