data & code

Dataset and code available

Dr. Ouyang is interested in developing theory, model and simulation tools to understand the energy landscape of inorganic solids. \ The method/code/dataset developed by Dr. Ouyuang’s group includes: —

NASICON ionic conductors dataset


A first principle phase diagram dataset that host 3881 NASICON compounds. As well as the machine learnt tolerance factor for NASICON stability. Ehull values available at Github. \ Reference:

@article{ouyang2021synthetic,
  title={Synthetic accessibility and stability rules of NASICONs},
  author={Ouyang, Bin and Wang, Jingyang and He, Tanjin and Bartel, Christopher J and Huo, Haoyan and Wang, Yan and Lacivita, Valentina and Kim, Haegyeom and Ceder, Gerbrand},
  journal={Nature Communications, doi:10.1038/s41467-021-26006-3},
  year={2021},
  html={https://www.nature.com/articles/s41467-021-26006-3}
}

DFT raw data available upon collaboration request.


High entropy disordered rocksalt (DRX) cathode materials dataset


A first principle phase diagram dataset that host 7965 high entropy DRX cathode materials. \

@article{2020NM,
  title={Cation-disordered rocksalt-type high-entropy cathodes for Li-ion batteries},
  author={Zhengyan Lun, Bin Ouyang, Deok-Hwang Kwon, Yang Ha, Emily E. Foley, Tzu-Yang Huang, Zijian Cai, Hyunchul Kim, Mahalingam Balasubramanian, Yingzhi Sun, Jianping Huang, Yaosen Tian, Haegyeom Kim, Bryan D. McCloskey, Wanli Yang, Raphaële J. Clément, Huiwen Ji & Gerbrand Ceder},
  journal={Nature Materials, doi:10.1038/s41563-020-00816-0},
  year={2020},
  html={https://www.nature.com/articles/s41563-020-00816-0#citeas}
}

DFT raw data available upon collaboration request.


A cluster expansion model that leads to the design of zero strain cathode


A cluster expansion for predicting volumetric change of Li-V-Nb-O-F cathode. The cluster expansion model and DFT computed feature matrix available at Github.

@article{2022Joule,
  title={Design principles for zero-strain Li-ion cathodes},
  author={Xinye Zhao, Yaosen Tian, Zhengyan Lun, Zijian Cai, Tina Chen, Bin Ouyang and Gerbrand Ceder},
  journal={Joule},
  year={2022},
  html={}
}

DFT raw data available upon collaboration request.