calorine: A Python package for constructing and sampling neuroevolution potential models

Python C++ Jupyter Notebook Submitted 21 October 2023 • Published 06 March 2024
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Editor: @lucydot (all papers)
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Authors

Eric Lindgren (0000-0002-8549-6839), Magnus Rahm (0000-0002-6777-0371), Erik Fransson (0000-0001-5262-3339), Fredrik Eriksson (0000-0002-7945-5483), Nicklas Österbacka (0000-0002-6043-4607), Zheyong Fan (0000-0002-2253-8210), Paul Erhart (0000-0002-2516-6061)

Citation

Lindgren et al., (2024). calorine: A Python package for constructing and sampling neuroevolution potential models. Journal of Open Source Software, 9(95), 6264, https://doi.org/10.21105/joss.06264

@article{Lindgren2024, doi = {10.21105/joss.06264}, url = {https://doi.org/10.21105/joss.06264}, year = {2024}, publisher = {The Open Journal}, volume = {9}, number = {95}, pages = {6264}, author = {Eric Lindgren and Magnus Rahm and Erik Fransson and Fredrik Eriksson and Nicklas Österbacka and Zheyong Fan and Paul Erhart}, title = {calorine: A Python package for constructing and sampling neuroevolution potential models}, journal = {Journal of Open Source Software} }
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condensed matter machine learning interatomic potentials force fields molecular dynamics neuroevolution neural network

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ISSN 2475-9066