Teaching Application of VASP Computational Program Based on Large Language Models in Relationship of Structure and Properties of Electrochemical Materials
LIAN Cheng1, XIA Guang-Yu2, HUANG Kai3, PANG Zhe-Yuan2, WANG Jie1, CHEN Zhi-Yun1, XU Shou-Hong1, ZHANG Wen-Qing1**, LIU Hong-Lai1
1. School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China; 2. School of Chemical Engineering, East China University of Science and Technology, Shanghai 200237, China; 3. School of Pharmaceutical and Chemical Engineering, Taizhou University, Taizhou 318000, China
Abstract The VASP automated calculation tool,developed based on large language model,simplifies the generation of input files and the analysis of computational results.Applying the developed tool in electrochemical teaching can lower the threshold for software learning,and improve teaching efficiency.The natural language interaction function of the developed tool can enhance the flexibility and interactivity of teaching,and inspire students’ innovative thinking and interest.
LIAN Cheng, XIA Guang-Yu, HUANG Kai, PANG Zhe-Yuan, WANG Jie, CHEN Zhi-Yun, XU Shou-Hong, ZHANG Wen-Qing, LIU Hong-Lai. Teaching Application of VASP Computational Program Based on Large Language Models in Relationship of Structure and Properties of Electrochemical Materials[J]. Chinese Journal of Chemical Education, 2025, 46(22): 103-112.
