calorine#
calorine is a Python library for constructing and sampling neuroevolution potential (NEP) models via the GPUMD package. It provides ASE calculators, IO functions for reading and writing GPUMD input and output files, as well as a Python interface that allows inspection of NEP models.
The following snippet illustrates how a CPUNEP calculator instance can be created given a NEP potential file, and how it can be used to predict the potential energy, forces, and stress for a structure.
from ase.io import read
from ase.build import bulk
from calorine.calculators import CPUNEP
structure = bulk('PbTe', crystalstructure='rocksalt', a=6.7)
calc = CPUNEP('nep-PbTe.txt')
structure.calc = calc
print('Energy (eV):', structure.get_potential_energy())
print('Forces (eV/Å):\n', structure.get_forces())
print('Stress (eV/Å^3):\n', structure.get_stress())
Information on how to install calorine as well as a large number of tutorials can be found in the get started section. A detailed function reference is provided in the reference section.
Note
Please consult the credits page for information on how to cite calorine if you use it in your publications or derived packages. calorine and its development are hosted on gitlab.