https://github.com/seixasgroup/carcara
Towards Explainable, Scalable, and Accurate Machine-Learned Interatomic Potentials
Science Score: 26.0%
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○Scientific vocabulary similarity
Low similarity (10.6%) to scientific vocabulary
Keywords
Repository
Towards Explainable, Scalable, and Accurate Machine-Learned Interatomic Potentials
Basic Info
Statistics
- Stars: 2
- Watchers: 0
- Forks: 0
- Open Issues: 0
- Releases: 0
Topics
Metadata Files
README.md
Carcará
🚧 (Under development) 🚧
Towards Explainable, Scalable, and Accurate Machine-Learned Interatomic Potentials
Installation
From pip
The easiest way to install Carcará is with pip:
python
pip install carcara
From github
To install Carcará directly from the GitHub repository, run the following commands:
python
pip install git+https://github.com/seixasgroup/carcara.git
Getting started
Training
```yaml
model: "MACE" name: "my_model"
datasets: training: "training.xyz" validation: "validation.xyz" test: "test.xyz"
e3nnirreps: numchannels: 64 l_max: 1
cutoffradius: 6.0 messagepassinglayers: 2 manybodycorrelation: 3
trainingattributes: energy: "REFenergy" forces: "REF_forces"
weights: energy: 10 forces: 1000
seed: 42 device: cpu
```
Evaluation
```python
TODO
```
License
This is an open source code under MIT License.
Acknowledgements
We thank financial support from FAPESP (Grant No. 2022/14549-3), INCT Materials Informatics (Grant No. 406447/2022-5), and CNPq (Grant No. 311324/2020-7).
Owner
- Name: Seixas Group
- Login: seixasgroup
- Kind: organization
- Location: São Paulo, SP, Brazil
- Website: https://seixas.tech/
- Repositories: 1
- Profile: https://github.com/seixasgroup
GitHub Events
Total
- Watch event: 1
- Push event: 8
Last Year
- Watch event: 1
- Push event: 8
Packages
- Total packages: 1
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Total downloads:
- pypi 861 last-month
- Total dependent packages: 0
- Total dependent repositories: 0
- Total versions: 9
- Total maintainers: 1
pypi.org: carcara
Towards Explainable, Scalable, and Accurate Machine-Learned Interatomic Potentials
- Homepage: https://github.com/seixasgroup/carcara
- Documentation: https://seixasgroup.github.io/carcara/
- License: MIT License Copyright (c) 2025 Leandro Seixas Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions: The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
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Latest release: 25.7.0
published 7 months ago
Rankings
Maintainers (1)
Dependencies
- ase *
- numpy *
- pandas *