Deep Potentials for Materials Science

Abstract

Although first-principles calculations offer high precision, they are prohibitively expensive. Conversely, molecular dynamics simulations employing classical interatomic potentials, or force fields, offer quicker but less precise outcomes. To balance between computational speed and accuracy, machine learning (ML) potential functions have been developed and have gained widespread application. The deep potential (DP) method, a type of ML potential, has attracted considerable attention recently. This paper provides a comprehensive review of DP methods in materials science. It begins with an introduction to the theoretical foundation of DP, followed by a detailed exposition of the DP model development and usage. Additionally, the application of DP in various material systems is briefly reviewed. AIS-Square contributes training databases and workflows essential for developing DP models. The paper concludes by assessing the performance of DP models relative to both first-principles calculations and classical potentials in terms of accuracy and efficiency. Finally, a brief outlook on future developments trends is provided.