Review of High Dimensional Neural Network Potentials

Abstract

Over the past few years, machine learning potentials (MLPs) have been fully developed and can now be applied to a variety of large-scale atomic simulations. MLPs encompass a number of different machine learning algorithms, of which neural network potentials are the most dominant and representative, and have achieved great success. This review focuses on the second generation of neural network potentials, high-dimensional neural network potentials (HDNNPs). While HDNNP has accomplished noteworthy results in the implementation of ion diffusion, nuclear magnetic resonance parameters, defect formation, and thermal conductivity, it still encounters hurdles in the compilation of training datasets, transferability, accuracy constraints, and the management of multiple chemical species. In spite of this, HDNNP remains a highly promising methodology. Looking forward, we anticipate the development of more specialized software for HDNNP to augment research efficiency and lower the barrier to usage.