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.
The easiest way to install Carcará is with pip:
pip install carcaraTo install Carcará directly from the GitHub repository, run the following commands:
git clone https://github.com/seixas-research/carcara.git
cd carcara
pip install -e .This is an open source code under MIT License.
We thank financial support from INCT Materials Informatics (Grant No. 406447/2022-5), and CNPq (Grant No. 311324/2020-7).