This project forked from jiaor17/diffcsp-pp
[ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
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.
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