Fig. 6
From: Construction of ground-state preserving sparse lattice models for predictive materials simulations
Results of the iterative construction of cluster expansion models with out-of-sample ground-state preservation for (a) Li x Fe(1−x)O, (b) Li x Ti(1−x)O based on the exact ground states up to a supercell size of 16 sites and (c) Li x Ti(1−x)O based on the simulated annealing with a supercell size of 8 × 8 × 8 (512 sites). The upper panels show the maximal distance between the in-sample and out-of-sample hulls, and the lower panels show the corresponding cross-validation scores. For comparison, the corresponding results using iterative adjustment of configuration weights is shown as red lines and squares
