Generative design of crystal structures by point cloud representations and diffusion model.

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 materials, emphasizing their sy

SUBMITTER: Li Z 

PROVIDER: S-EPMC11763582 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature