Interatomic Potential in a Simple Dense Neural Network Representation

Abstract: Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by either solving the equations of motion or performing Monte Carlo sampling. The key component for an accurate simulation of such physical systems to produce faithful physical quantities is the use of an appropriate potential or a force field. In this paper, we explore the use of methods from the realm of machine learning to overcome and bypass difficulties encountered when fitting potentials for atomic systems. Particularly, we will show that classical potentials can be represented by a dense neural network with good accuracy.