SMOL
Cluster-expansion fitting for configurational thermodynamics on lattices. Fits effective cluster interactions from training structures with in-sample and k-fold cross-validated RMSE/MAE/R2 for downstream Monte Carlo.
Citation
Barroso-Luque, L. et al. smol: A Python package for cluster expansions and beyond. J. Open Source Software 7(77), 4504 (2022). DOI:10.21105/joss.04504