Generative diffusion model for surface structure discovery

Abstract

The generative diffusion method is adapted for use in connection with surface structure determination. The authors introduce here the concepts required to train a diffusion model on structures from small-cell density functional theory calculations. Using the diffusion model to generate large-cell surface structures, the authors demonstrate that highly plausible structures result. The efficiency of generating low-energy structures is compared to that of the random structure search method. Finally, using the diffusion method, a structure for a Ag-based surface-oxide grain boundary is proposed.

Topics & Concepts