Many-Body Coarse-Grained Molecular Dynamics with the Atomic Cluster Expansion

Abstract

Molecular dynamics (MD) simulations provide detailed insight into atomic-scale mechanisms but are inherently restricted to small spatio-temporal scales. Coarse-grained molecular dynamics (CGMD) techniques allow simulations of much larger systems over extended timescales. In theory, these techniques can be quantitatively accurate, but common practice is to only target qualitatively correct behaviour of coarse-grained models. Recent advances in applying machine learning methodology in this setting are now being applied to create also quantitatively accurate CGMD models. We demonstrate how the Atomic Cluster Expansion parameterization (Drautz, 2019) can be used in this task to construct highly efficient, interpretable and accurate CGMD models. We focus in particular on exploring the role of many-body effects.