Fig. 6: BEM-AL workflow for deriving the DFT-based Pt-Ni(111) SPD.
From: Rapid mapping of alloy surface phase diagrams via Bayesian evolutionary multitasking
The blue block shows the evolution of the lower envelope of the DFT-calculated surface free energies w.r.t. CH4 conversion after (a) 1, (b) 2 and (c) 9 DFT iterations. d shows the MAE between the GP-predicted potential energies and the DFT-evaluated potential energies of the fittest structures derived in each iteration. The red block shows the BEM global optimization process in the first BEM iteration, where the evolution of the fitness upper envelope is depicted for the pure exploitative task from (e) the initial generation to (f) the 104th generation, and (g) depicts the `balanced' sampling strategy for 3 tasks with a = 0.5 and κ = 0, 1, 2. Different on-envelope configurations are shown in different colors. The perspective is fixed at the SMR condition of c = 0, β = 2, P = 1 bar, T = 973 K.
