Crystal Structure Prediction by Joint Equivariant Diffusion

1 code implementation • NeurIPS 2023 • Rui Jiao, Wenbing Huang, Peijia Lin, Jiaqi Han, Pin Chen, Yutong Lu, Yang Liu

To be specific, DiffCSP jointly generates the lattice and atom coordinates for each crystal by employing a periodic-E(3)-equivariant denoising model, to better model the crystal geometry.

Denoising