NARA is an atomic structure exploration framework based on the Firefly algorithm. The name NARA originates from the Korean expression nal-a (날-아), which represents the flying motion of a firefly. It has been developed as a companion package to LLUMYS, a machine learning interatomic potential that provides the "light" of the firefly.
- llumys
- Python ≥ 3.10
- ASE ≥ 3.26.0
Earlier versions are compatible, but 3.26.0 or later is recommended because optimizer.irun now explicitly includes gradient evaluation/log
- scikit-learn
- scipy
- spglib
- e3nn
- pytorch ≥ 2.4
Please follow the installation guide on the official PyTorch website
- (optional) openequivariance, GCC≥9
For additional GPU acceleration. Requires installation of the matching CUDA toolkit for your PyTorch and CUDA driver versions.