CrySPAI: A new Crystal Structure Prediction Software Based on Artificial Intelligence

Abstract: Crystal structure predictions based on the combination of first-principles calculations and machine learning have achieved significant success in materials science. However, most of these approaches are limited to predicting specific systems, which hinders their application to unknown or unexplored domains. In this paper, we present CrySPAI, a crystal structure prediction package developed using AI to predict energetically stable crystal structures of inorganic materials given their chemical compositions. The software consists of three key modules, an evolutionary optimization algorithm (EOA) that searches for all possible crystal structure configurations, density functional theory (DFT) that provides the accurate energy values for these structures, and a deep neural network (DNN) that learns the relationship between crystal structures and their corresponding energies. To optimize the process across these modules, a distributed framework is implemented to parallelize tasks, and an automated workflow has been integrated into CrySPAI for seamless execution. This paper reports the development and implementation of AI AI-based CrySPAI Crystal Prediction Software tool and its unique features.