Fig. 6: Heuristic optimization in LLZO.
From: Optimization of Coulomb energies in gigantic configurational spaces of multi-element ionic crystals
Average (a) and min/max (b) energies per ion for the LLZO atomistic combinatorial problem with ca. 10159 configurations over 10 independent runs of 1 h at 128 physical CPU cores (128 OpenMP threads) for GD, MC, SA, REMC, GA, and HY as implemented in GOAC. In the upper plot, also the average temperature profile used for the SA simulations is shown. The structure inset in the lower plot corresponds to the minimum energy structure that was obtained across all optimizations. An enlarged version of the minimum energy structure is also given in Supplementary Fig. 3.
