In recent years, perovskite materials have attracted significant attention due to their exceptional properties, such as high optical absorption, long charge carrier diffusion lengths, tunable band gaps, and superior charge transport capabilities. The perovskite structure, characterized by the general formula ABX 3 , where A and B represent distinct cations and X denotes the anion, offers flexibility in accommodating various elements within its cubic or tetragonal crystal lattice. This structural versatility renders perovskite materials suitable for a diverse array of applications, including solar cells , lasers , light-emitting diodes , X-ray detectors , photodetectors , and catalysts . So far, considerable efforts have been devoted to developing cost-effective and high-performance perovskite materials through material design, process optimization, and device engineering, which predominantly rely on the laborious trial-and-error method. For example, previous studies have shown the effectiveness of altering perovskite compositions in customizing various properties, including formation energy (E f ) and bandgap (E g ). E f measures the stability and synthesizability of perovskite materials, whereas E g evaluates their light adsorption and emission capabilities. However, the vast compositional space, resource-intensive experimental synthesis, and limited understanding of structure-property relationships pose challenge in identifying optimal candidates with both superior stability and favorable bandgap, which hinders the further applications of perovskite materials in energy conversion and optoelectronics.