Fig. 2
Test case 2: Bayesian optimization of the ABX3 HOIP-solvent intermolecular binding energy (A ∈ {MA, FA, Cs} and X ∈ {Cl, Br, I}). In this instance, we considered mixed halides. All 240 possible combinations of the binding energy were simulated using DFT calculations in order to find the most negative (and most favorable) binding energy, which is shown as a horizontal red line. Here, the optimal value for the binding energy was achieved in under 20 iterations (this may vary depending on initial sampled points)
