Graph deep learning accelerated efficient crystal structure search and feature extraction

Abstract: Structural search and feature extraction are a central subject in modern materials design, the efficiency of which is currently limited, but can be potentially boosted by ML. Here, we develop an ML-based prediction-analysis framework, which includes a symmetry-based combinatorial crystal optimization program (SCCOP) and a feature additive attribution model, to significantly reduce computational costs and to extract property-related structural features. Our method is highly accurate and predictive, and extracts structural features from desired structures to guide materials design. As a case study, we apply our new approach to a two-dimensional B-C-N system, which identifies 28 previously undiscovered stable structures out of 82 compositions; our analysis further establishes the structural features that contribute most to energy and bandgap. Compared to conventional approaches, SCCOP is about 10 times faster while maintaining a comparable accuracy. Our new framework is generally applicable to all types of systems for precise and efficient structural search, providing new insights into the relationship between ML-extracted structural features and physical properties.