Predicting the Formability of Hybrid Organic–Inorganic Perovskites via an Interpretable Machine Learning Strategy

Predicting the formability of perovskite structure for hybrid organic–inorganic perovskites (HOIPs) is a prominent challenge in the search for the required materials from a huge search space. Here, we propose an interpretable strategy combining machine learning with a shapley additive explanations (SHAP) approach to accelerate the discovery of potential HOIPs. According to the prediction of the best classification model, top-198 nontoxic candidates with a probability of formability (Pf) of >0.99 are screened from 18560 virtual samples. The SHAP analysis reveals that the radius and lattice constant of the B site (rB and LCB) are positively related to formability, while the ionic radius of the A site (rA), the tolerant factor (t), and the first ionization energy of the B site (I1B) have negative relations. The significant finding is that stricter ranges of t (0.84–1.12) and improved tolerant factor τ (critical value of 6.20) do exist for HOIPs, which are different from inorganic perovskites, providing a simple and fast assessment in the design of materials with an HOIP structure.