https://github.com/ICAMS/grace-tensorpotential

GRACE models and gracemaker (as implemented in TensorPotential package)
https://github.com/ICAMS/grace-tensorpotential

Last synced: about 2 months ago
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GRACE models and gracemaker (as implemented in TensorPotential package)

• Host: GitHub
• URL: https://github.com/ICAMS/grace-tensorpotential
• Owner: ICAMS
• License: other
• Created: 2024-09-12T10:21:02.000Z (4 months ago)
• Default Branch: master
• Last Pushed: 2024-11-15T16:04:33.000Z (about 2 months ago)
• Last Synced: 2024-11-15T17:19:20.228Z (about 2 months ago)
• Language: Python
• Size: 1.01 MB
• Stars: 9
• Watchers: 1
• Forks: 1
• Open Issues: 1
• Metadata Files:
  • Readme: README.md
  • License: LICENSE.md

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README

        
# GRACE - GRaph Atomic Cluster Expansion

Project GRACEmaker is a heavily modified and in large parts rewritten version of the PACEmaker software geared towards support for multi-component materials and graph architectures.

Please see [documentation](https://gracemaker.readthedocs.io/) for installation instructions and examples. 

# Reference

Please see 

* [Anton Bochkarev, Yury Lysogorskiy, and Ralf Drautz Graph Atomic Cluster Expansion for Semilocal Interactions beyond Equivariant Message Passing. Phys. Rev. X 14, 021036 (2024)](https://journals.aps.org/prx/abstract/10.1103/PhysRevX.14.021036)

```bibtex

@article{PhysRevX.14.021036,

  title = {Graph Atomic Cluster Expansion for Semilocal Interactions beyond Equivariant Message Passing},

  author = {Bochkarev, Anton and Lysogorskiy, Yury and Drautz, Ralf},

  journal = {Phys. Rev. X},

  volume = {14},

  issue = {2},

  pages = {021036},

  numpages = {28},

  year = {2024},

  month = {Jun},

  publisher = {American Physical Society},

  doi = {10.1103/PhysRevX.14.021036},

  url = {https://link.aps.org/doi/10.1103/PhysRevX.14.021036}

}

```