CrystalGraphBert

Method

Install and Data

1. Install and Dependancy

Just download the imported package in the .py and .ipynb.

2. Data Processing

Download the traning dataset locally, and run the script in dataProcess.ipynb. (Remember to modify your path of data, which in noticed by TODO in dataProcess.ipynb)

3. Train

cd model
python train.py

Remember to modify your path of data, which in noticed by TODO in train.ipynb.

Result

Model \ Dataset	Water Splitting (eV)
CGCNN	1.623
CrystalGraphBert	3.80

PS：

The original testing data of Water Splitting for CGCNN can't be found because of the change of the dataset. The data is from https://cmr.fysik.dtu.dk/cubic_perovskites/cubic_perovskites.html .

Reference

This project builds upon the work presented in the following paper:

Paper: Zhang J, Zhang H, Xia C, et al. Graph-bert: Only attention is needed for learning graph representations[J]. arXiv preprint arXiv:2001.05140, 2020.

Code: https://github.com/jwzhanggy/Graph-Bert

Data: Dataset Water Splitting

Information

XiYuan Project in Fudan University.

Advisor: Prof. Yiqiang Zhan, Prof. Xia Cai

Student: Zhijian Zhou, Yang Shen