Machine learned interatomic potentials using random features

Abstract

AbstractWe present a method to model interatomic interactions such as energy and forces in a computationally efficient way. The proposed model approximates the energy/forces using a linear combination of random features, thereby enabling fast parameter estimation by solving a linear least-squares problem. We discuss how random features based on stationary and non-stationary kernels can be used for energy approximation and provide results for three classes of materials, namely two-dimensional materials, metals and semiconductors. Force and energy predictions made using the proposed method are in close agreement with density functional theory calculations, with training time that is 96% lower than standard kernel models. Molecular Dynamics calculations using random features based interatomic potentials are shown to agree well with experimental and density functional theory values. Phonon frequencies as computed by random features based interatomic potentials are within 0.1% of the density functional theory results. Furthermore, the proposed random features-based potential addresses scalability issues encountered in this class of machine learning problems.