Performance of the MACE-MP-0 potential for calculating viscosity in LiF molten salt

Abstract

We perform molecular dynamics simulations of molten Lithium Fluoride using the MACE-MP-0 (small) machine learnt interatomic potential and the classical Buckingham and Born-Huggins-Mayer potentials. We find that the MACE-MP-0, out-of-the-box, is able to accurately reproduce the experimental viscosity across the liquid state. Whilst the previous predicted viscosities from classical potentials are under-predicted, which has previously been attributed to a suppressed melting temperature. We find that the melting temperature simulated by MACE-MP-0, simply by heating a crystal structure, is significantly closer to the experimental melting temperature of LiF.