Holographic matrix method for rapid material structural feature extraction and detection

Abstract

The extraction of the structural features of materials is fundamental for investigating novel properties in fields such as electronic information and biochemistry. However, existing experimental methods have limitations in analyzing material structures with sufficient depth. Therefore, rapid and accurate extraction and analysis of structural features from atomic coordinates obtained through simulation calculations are crucial for advancing the exploration of new material properties. Herein, we propose an approach for extracting the structural features of materials by combining the holographic matrix method with Bayesian optimization and tensor flow operations. The proposed algorithm efficiently classifies and statistically analyzes cluster structures within materials. Experimental validation conducted on a system comprising 8000 atoms demonstrated a correct recognition rate exceeding 99.213%. Moreover, the algorithm achieved an average recognition time of approximately [Formula: see text][Formula: see text]s. The proposed analytical framework exhibits scalability and robustness, establishing an algorithmic foundation for future advancements in big data analytics for complex materials.