For on-the-fly active learning of interatomic potentials.
Project description
Carcará
Carcará is a high-performance Python framework designed for atomistic simulations powered by on-the-fly (OTF) machine learning interatomic potentials. It streamlines the integration of first-principles accuracy with the efficiency of classical force fields, enabling the automated development of robust potentials during the simulation process.
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
License
This is an open source code under MIT License.
Acknowledgements
We thank financial support from INCT Materials Informatics (Grant No. 406447/2022-5), and CNPq (Grant No. 311324/2020-7).
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