Fig. 1 | npj Computational Materials

Fig. 1

From: Efficient search of compositional space for hybrid organic–inorganic perovskites via Bayesian optimization

Fig. 1

Predictions of the binding energy between ABX3 and three solvent molecules during a single run of PAL to find the lowest energy for a given ABX3 composition (A ∈ {MA, FA, Cs} and X ∈ {Cl, Br, I}). The blue line depicts the binding energy of the composition recommended by PAL after iteration t = 1, …, 50 to the solvent. The red line gives the optimal binding energy of all 72 combinations, found by DFT calculations, thus identifying the optimal ABX3 − S0 mixture. PAL finds the optimal combination after about 12 iterations (16% of the 72 possible options). This particular demonstration was performed for five solvents. The molecule shown is an example of one such combination

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