Construction of High Accuracy Machine Learning Interatomic Potential for Surface/Interface of Nanomaterials—A Review

Abstract The inherent discontinuity and unique dimensional attributes of nanomaterial surfaces and interfaces bestow them with various exceptional properties. These properties, however, also introduce difficulties for both experimental and computational studies. The advent of machine learning interatomic potential (MLIP) addresses some of the limitations associated with empirical force fields, presenting a valuable avenue for accurate simulations of these surfaces/interfaces of nanomaterials. Central to this approach is the idea of capturing the relationship between system configuration and potential energy, leveraging the proficiency of machine learning (ML) to precisely approximate high‐dimensional functions. This review offers an in‐depth examination of MLIP principles and their execution and elaborates on their applications in the realm of nanomaterial surface and interface systems. The prevailing challenges faced by this potent methodology are also discussed.