Introduction to machine learning potentials for atomistic simulations

• Published in: Journal of physics. Condensed matter 2024-12, Vol.37 (7)
• Main Authors: Thiemann, Fabian L, O’Neill, Niamh, Kapil, Venkat, Michaelides, Angelos, Schran, Christoph
• Format: Article
• Language: English
• Subjects: atomistic simulations; interatomic interactions; machine learning potentials; potential energy surfaces
• ISSN: 0953-8984; 1361-648X; 1361-648X
• DOI: 10.1088/1361-648X/ad9657

Machine learning potentials have revolutionised the field of atomistic simulations in recent years and are becoming a mainstay in the toolbox of computational scientists. This paper aims to provide an overview and introduction into machine learning potentials and their practical application to scientific problems. We provide a systematic guide for developing machine learning potentials, reviewing chemical descriptors, regression models, data generation and validation approaches. We begin with an emphasis on the earlier generation of models, such as high-dimensional neural network potentials and Gaussian approximation potentials, to provide historical perspective and guide the reader towards the understanding of recent developments, which are discussed in detail thereafter. Furthermore, we refer to relevant expert reviews, open-source software, and practical examples-further lowering the barrier to exploring these methods. The paper ends with selected showcase examples, highlighting the capabilities of machine learning potentials and how they can be applied to push the boundaries in atomistic simulations.