calorine: A Python package for constructing and sampling neuroevolution potential models
Journal article, 2024
machine learned interaction potential
machine learning
GPUMD
molecular dynamics
Author
Eric Lindgren
Chalmers, Physics, Condensed Matter and Materials Theory
Magnus Rahm
Chalmers, Physics, Condensed Matter and Materials Theory
Erik Fransson
Chalmers, Physics, Condensed Matter and Materials Theory
Fredrik Eriksson
Chalmers, Physics, Condensed Matter and Materials Theory
Nicklas Österbacka
Chalmers, Physics, Condensed Matter and Materials Theory
Zheyong Fan
Bohai University
Paul Erhart
Chalmers, Physics, Condensed Matter and Materials Theory
Journal of Open Source Software
2475-9066 (ISSN)
Vol. 9 95 6264-6264SwedNESS
Swedish Foundation for Strategic Research (SSF) (GSn15-0008), 2017-01-01 -- 2020-12-31.
Swedish Foundation for Strategic Research (SSF) (GSn15-0008), 2016-07-01 -- 2021-06-30.
Areas of Advance
Nanoscience and Nanotechnology
Materials Science
Roots
Basic sciences
Infrastructure
C3SE (Chalmers Centre for Computational Science and Engineering)
Subject Categories
Probability Theory and Statistics
DOI
10.21105/joss.06264
Related datasets
calorine - A Python library for building and sampling NEP models via the GPUMD package [dataset]
DOI: 10.5281/zenodo.10723374