Each simulated structure was labeled as stable or unstable based on direct visualization (Figure ) to establish ∆⟨λ⟩ and ∆⟨σ 2 ⟩ thresholds for distinguishing ligands of each class. The threshold of ∆⟨λ⟩ and ∆⟨σ 2 ⟩ for determining stable ligand-perovskite combinations was chosen based on the largest Youden's J statistic on the receiver operating characteristic (ROC) curve (Figure ),