smol: A Python package for cluster expansions and beyond

Python Cython Submitted 27 April 2022Published 29 September 2022

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Luis Barroso-Luque (0000-0002-6453-9545), Julia H. Yang (0000-0002-5713-2288), Fengyu Xie (0000-0002-1169-1690), Tina Chen (0000-0003-0254-8339), Ronald L. Kam, Zinab Jadidi, Peichen Zhong (0000-0003-1921-1628), Gerbrand Ceder (0000-0001-9275-3605)


Barroso-Luque et al., (2022). smol: A Python package for cluster expansions and beyond. Journal of Open Source Software, 7(77), 4504,

@article{Barroso-Luque2022, doi = {10.21105/joss.04504}, url = {}, year = {2022}, publisher = {The Open Journal}, volume = {7}, number = {77}, pages = {4504}, author = {Luis Barroso-Luque and Julia H. Yang and Fengyu Xie and Tina Chen and Ronald L. Kam and Zinab Jadidi and Peichen Zhong and Gerbrand Ceder}, title = {smol: A Python package for cluster expansions and beyond}, journal = {Journal of Open Source Software} }
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computational materials science lattice models cluster expansion method Monte Carlo

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