Official Implementation of Space Group Constrained Crystal Generation (DiffCSP++).
bash setup/setup.sh
For the CSP task
python diffcsp/run.py data=<dataset> expname=<expname>
For the Ab Initio Generation task
python diffcsp/run.py data=<dataset> model=diffusion_w_type expname=<expname>
The <dataset> tag can be selected from perov_5, mp_20, mpts_52 and carbon_24.