LASP to the Future of Atomic Simulation: Intelligence and Automation

• Published in: Precision Chemistry Vol. 2; no. 12; pp. 612 - 627
• Main Authors: Xie, Xin-Tian, Yang, Zheng-Xin, Chen, Dongxiao, Shi, Yun-Fei, Kang, Pei-Lin, Ma, Sicong, Li, Ye-Fei, Shang, Cheng, Liu, Zhi-Pan
• Format: Journal Article
• Language: English
• Published: United States University of Science and Technology of China and American Chemical Society 23.12.2024; American Chemical Society
• Subjects: Review; Potential energy surface; Global neural network potential; Material design; Machine learning; First-principles; Software; Catalytic reactions; Large-scale atomic simulation
• ISSN: 2771-9316; 2771-9316
• DOI: 10.1021/prechem.4c00060

Atomic simulations aim to understand and predict complex physical phenomena, the success of which relies largely on the accuracy of the potential energy surface description and the efficiency to capture important rare events. LASP software (large-scale atomic simulation with a Neural Network Potential), released in 2018, incorporates the key ingredients to fulfill the ultimate goal of atomic simulations by combining advanced neural network potentials with efficient global optimization methods. This review introduces the recent development of the software along two main streams, namely, higher intelligence and more automation, to solve complex material and reaction problems. The latest version of LASP (LASP 3.7) features the global many-body function corrected neural network (G-MBNN) to improve the PES accuracy with low cost, which achieves a linear scaling efficiency for large-scale atomic simulations. The key functionalities of LASP are updated to incorporate (i) the ASOP and ML-interface methods for finding complex surface and interface structures under grand canonic conditions; (ii) the ML-TS and MMLPS methods to identify the lowest energy reaction pathway. With these powerful functionalities, LASP now serves as an intelligent data generator to create computational databases for end users. We exemplify the recent LASP database construction in zeolite and the metal–ligand properties for a new catalyst design.