Predicting the Crystal Structure and Lattice Parameters of the Perovskite Materials via Different Machine Learning Models Based on Basic Atom Properties

Abstract

Perovskite materials have high potential for the renewable energy sources such as solar PV cells, fuel cells, etc. Different structural distortions such as crystal structure and lattice parameters have a critical impact on the determination of the perovskite’s structure strength, stability, and overall performance of the materials in the applications. To improve the perovskite performance and accelerate the prediction of different structural distortions, few ML models have been established to predict the type of crystal structures and their lattice parameters using the basic atom characteristics of the perovskite materials. In this work, different ML models such as random forest (RF), support vector machine (SVM), neural network (NN), and genetic algorithm (GA) supported neural network (GA-NN) have been established, whereas support vector regression (SVR) and genetic algorithm-supported support vector regression (GA-SVR) models have been assessed for the prediction of the lattice parameters. The prediction model accuracy for the crystal structure classification is almost 88% in average for GA-NN whereas for the lattice constants regression model GA-SVR model gives ~95% in average which can be further improved by accumulating more robust datasets into the database. These ML models can be used as an alternative process to accelerate the development of finding out new perovskite material by providing valuable insight for the behaviours of the perovskite materials.