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 (GRACE TensorPotential) Python packages.

Installation

Please follow the installation instructions. The GRACE backend is installed from PyPI as tensorpotential; the pacemaker distribution is python-ace.

Documentation

Please see the docs folder for documentation or check online documentation

Citation

Please cite following papers:

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}
}

Metadata

Release files for python-ace 0.4.0

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Release history Release notifications | RSS feed

This release

0.4.0 This release

Oct 31, 2026 16 release files No provenance

Pre-release

0.4.0rc1

Sep 4, 2026 6 release files No provenance

0.2.8

Oct 24, 2022 1 release file No provenance

File	Interpreter	ABI	Platform	Actions Reset
python_ace-0.4.0-cp313-cp313-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl 3.0 MB Oct 31, 2026 Without provenance	CPython 3.13	CPython 3.13	Linux glibc 2.24+ x86-64, Linux glibc 2.28+ x86-64	Details for python_ace-0.4.0-cp313-cp313-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
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python_ace-0.4.0-cp311-cp311-macosx_11_0_x86_64.whl 2.3 MB Oct 31, 2026 Without provenance	CPython 3.11	CPython 3.11	macOS 11.0+ x86-64	Details for python_ace-0.4.0-cp311-cp311-macosx_11_0_x86_64.whl
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python_ace-0.4.0-cp310-cp310-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl 3.0 MB Oct 31, 2026 Without provenance	CPython 3.10	CPython 3.10	Linux glibc 2.28+ x86-64, Linux glibc 2.24+ x86-64	Details for python_ace-0.4.0-cp310-cp310-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
python_ace-0.4.0-cp310-cp310-macosx_11_0_x86_64.whl 2.3 MB Oct 31, 2026 Without provenance	CPython 3.10	CPython 3.10	macOS 11.0+ x86-64	Details for python_ace-0.4.0-cp310-cp310-macosx_11_0_x86_64.whl
python_ace-0.4.0-cp310-cp310-macosx_11_0_arm64.whl 2.1 MB Oct 31, 2026 Without provenance	CPython 3.10	CPython 3.10	macOS 11.0+ ARM64	Details for python_ace-0.4.0-cp310-cp310-macosx_11_0_arm64.whl
python_ace-0.4.0-cp39-cp39-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl 3.0 MB Oct 31, 2026 Without provenance	CPython 3.9	CPython 3.9	Linux glibc 2.28+ x86-64, Linux glibc 2.24+ x86-64	Details for python_ace-0.4.0-cp39-cp39-manylinux_2_24_x86_64.manylinux_2_28_x86_64.whl
python_ace-0.4.0-cp39-cp39-macosx_11_0_x86_64.whl 2.3 MB Oct 31, 2026 Without provenance	CPython 3.9	CPython 3.9	macOS 11.0+ x86-64	Details for python_ace-0.4.0-cp39-cp39-macosx_11_0_x86_64.whl
python_ace-0.4.0-cp39-cp39-macosx_11_0_arm64.whl 2.1 MB Oct 31, 2026 Without provenance	CPython 3.9	CPython 3.9	macOS 11.0+ ARM64	Details for python_ace-0.4.0-cp39-cp39-macosx_11_0_arm64.whl

python-ace 0.4.0