https://github.com/ICAMS/grace-tensorpotential
GRACE models and gracemaker (as implemented in TensorPotential package)
https://github.com/ICAMS/grace-tensorpotential
Last synced: 5 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 (about 1 year ago)
- Default Branch: master
- Last Pushed: 2024-11-15T16:04:33.000Z (12 months ago)
- Last Synced: 2024-11-15T17:19:20.228Z (12 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
# Important Note
If a model was fitted with `gracemaker` version < 0.5.1, it will not be compatible with newer versions due to a format change.
You can convert it to the new format using the following command:
```bash
grace_utils -p seed/1/model.yaml -c seed/1/checkpoint/checkpoint.best_test_loss.index update_model
```
This will generate new files with the "-converted" suffix, which you can replace the old files (`model.yaml` and checkpoints) with.
# 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.
# Documentation
Please see [documentation](https://gracemaker.readthedocs.io/) for installation instructions and examples.
# Tutorial
You can find tutorial materials [here](https://gracemaker.readthedocs.io/en/latest/gracemaker/tutorials/#tutorial-materials)
Also in a video [format](https://www.youtube.com/watch?v=rndnkiu9LGE)
# Support
Also, you may join ACE support Zulip channel for additional resources:
https://acesupport.zulipchat.com/join/xtwxu2grjbtg64m3vnhypi6p/
# 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}
}
```