Fig. 2
From: Bayesian inference of atomistic structure in functional materials
Illustration of a typical BOSS application. a Schematic of key steps in BOSS structure search at the inorganic surface: from the choice of materials and building blocks, through selection of the BO degrees of freedom and the iterative optimisation, towards the inferred individual adsorbate and thin-film structures. b Example of BOSS iterative inference of a simple one-dimensional (1D) PES featuring a global and local minimum. The GP native uncertainty (grey areas) facilitates exploratory data sampling. The global minimum location and the entire PES are learned in eight data acquisitions
