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

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 material, 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 employ it …

challenge cloud cond-mat.mtrl-sci cs.ai cs.lg design diffusion diffusion model discovery framework generative generative design lattice material materials physics.comp-ph representation