PCVAE

PCVAE: A Physics-informed Neural Network for Determining the Symmetry and Geometry of Crystals If you use our work, please cite the paper below:

@inproceedings{liu2023pcvae,
  title={Pcvae: A physics-informed neural network for determining the symmetry and geometry of crystals},
  author={Liu, Ke and Gao, Shangde and Yang, Kaifan and Han, Yuqiang},
  booktitle={2023 International Joint Conference on Neural Networks (IJCNN)},
  pages={1--8},
  year={2023},
  organization={IEEE}
}

src

• the source code for PCVAE

data

• Full.csv: the dataset contains all the crystals
• phase.csv: at least two crystal structures exist for one chemical formula in this dataset