Generative Design of Crystal Structures by Point Cloud Representations and Diffusion Model

Abstract

Abstract Efficiently generating energetically stable crystal structures has long been a challenge in material design, primarily due to the immense arrangement of atoms in a crystal lattice. To facilitate the discovery of stable materials, we present a framework for the generation of synthesizable materials leveraging a point cloud representation to encode intricate structural information. At the heart of this framework lies the introduction of a diffusion model as its foundational pillar. To gauge the efficacy of our approach, we employed it to reconstruct input structures from our training datasets, rigorously validating its high reconstruction performance. Furthermore, we demonstrate the profound potential of point cloud-based crystal diffusion (PCCD) by generating entirely new materials, emphasizing their synthesizability. Our research stands as a noteworthy contribution to the advancement of materials design and synthesis through the cutting-edge avenue of generative design instead of conventional substitution or experience-based discovery.