DiffCSP++ Crystal Structure Generation

Goal

Generate novel crystal structures using DiffCSP++ (ICLR 2024), a diffusion model that leverages space group symmetry constraints for crystal structure prediction (CSP) and ab initio generation.

1. Prerequisites

[!IMPORTANT] GPU Required: DiffCSP++ inference is significantly faster on GPU.

• The diffcsp-agent conda environment must be installed.
• DiffCSP++ repo cloned to /home/bdeng/projects/DiffCSP-PP.
• Pre-trained checkpoints downloaded to checkpoints/ directory.

2. Available Models