Band gap prediction of perovskite materials based on transfer learning

Abstract

<sec>The band gap is a key physical quantity in material design. First-principles calculations based on density functional theory can approximately predict the band gap, which often requires significant computational resources and time. Deep learning models have the advantages of good fitting capability and automatic feature extraction from the data, and are gradually used to predict the band gap. In this paper, aiming at the problem of quickly obtaining the band gap value of perovskite material, a feature fusion neural network model, named CGCrabNet, is established, and the transfer learning strategy is used to predict the band gap of perovskite material. The CGCrabNet extracts features from both chemical equation and crystal structure of materials, and fits the mapping between feature and band gap. It is an end-to-end neural network model. Based on the pre-training data obtained from the Open Quantum Materials Database (OQMD dataset), the CGCrabNet parameters can be fine-tuned by using only 175 perovskite material data to improve the robustness of the model.</sec><sec>The numerical and experimental results show that the prediction error of the CGCrabNet model for band gap prediciton based on the OQMD dataset is 0.014 eV, which is lower than that obtained from the prediction based on compositionally restricted attention-based network (CrabNet). The mean absolute error of the model developed in this paper for predicting perovskite materials is 0.374 eV, which is 0.304 eV, 0.441 eV and 0.194 eV lower than that obtained from random forest regression, support vector machine regression and gradient boosting regression, respectively. The mean absolute error of the test set of CGCrabNet trained only by using perovskite data is 0.536 eV, and the mean absolute error of the pre-trained CGCrabNet decreases by 0.162 eV, which indicates that the transfer learning strategy plays a significant role in improving the prediction accuracy of small data sets (perovskite material data sets). The difference between the predicted band gap of some perovskite materials such as SrHfO<sub>3</sub> and RbPaO<sub>3</sub> by the model and the band gap calculated by first-principles is less than 0.05 eV, which indicates that the CGCrabNet can quickly and accurately predict the properties of new materials and accelerate the development process of new materials.</sec>