Presentation Information
[11p-B21-5]Integration of Machine-Learning Force Fields with the GRRM Automated Reaction Path Search Program for Application to Complex Systems
〇Satoshi Maeda1 (1.Hokkaido Univ.)
Keywords:
automated reaction path search,machine-learning force fields,reaction kinetics
In this study, we integrated the GRRM automated reaction path search program with machine-learning force fields, enabling its application to large-scale and complex chemical systems. By exploiting the high computational efficiency of machine-learning force fields compared with conventional quantum chemical calculations, comprehensive exploration of reaction-path networks and structural transformations, which had previously been hindered by computational cost limitations, became feasible. In this presentation, we will introduce applications of the proposed method to catalytic reactions and materials design, and discuss its potential for semiconductor process research and development.