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README.md

Towards Symmetry-Aware Generation of Periodic Materials

This is the official implementation of the SyMat method proposed in the following paper.

Youzhi Luo, Chengkai Liu, Shuiwang Ji. "Towards Symmetry-Aware Generation of Periodic Materials".


Requirements

We include key packages below. The anaconda environment we used is available in environment.yml.

  • PyTorch >= 1.7.1
  • PyTorch Geometric >= 1.6.3
  • pymatgen == 2020.11.11
  • matminer == 0.7.4
  • smact == 2.3.1

Run

Model training:

python train.py --result_path result/ --dataset perov_5

Material generation:

python generate.py --model_path /path/to/your/model --dataset perov_5 --num_gen 10000

Citation

@inproceedings{
  luo2023towards,
  title={Towards Symmetry-Aware Generation of Periodic Materials},
  author={Youzhi Luo and Chengkai Liu and Shuiwang Ji},
  booktitle={Thirty-seventh Conference on Neural Information Processing Systems},
  year={2023},
  url={https://openreview.net/forum?id=Jkc74vn1aZ}
}

Acknowledgments

This work was supported in part by National Science Foundation under grants IIS-1908220 and IIS-2006861.