Fig. 4
From: Bayesian inference of atomistic structure in functional materials
5D BOSS search results. a Convergence of the EADS computed from the BOSS global minimum prediction during active learning (black line). The accuracy of the inferred result improved with strategic 5D configurational sampling (red data points, with running average shown in dashed line). b 2D cross-section of the 5D BOSS search illustrating x–y molecular translation, extracted at the 5D global minimum after 700 data acquisitions. The first TiO2 surface layer shown in overlay reveals the correlation between the global minimum (deep blue) and the Ti5c surface site (grey atom)
