For on-the-fly active learning of interatomic potentials.
Project description
Carcará
🚧 (Under development) 🚧
Machine learning for atomistic simulations.
Installation
From pip
The easiest way to install Carcará is with pip:
pip install carcara
From github
To install Carcará directly from the GitHub repository, run the following commands:
pip install git+https://github.com/seixas-research/carcara.git
Getting started
Training
Evaluation
# 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).
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