# XequiNet 简介

XequiNet 为复旦大学徐昕教授课题组提出的原子机器学习模型库，主要提供等变图神经网络框架的训练、测试、推理和动力学模拟等功能。

## GitHub 地址
<https://github.com/X1X1010/XequiNet>

代码水平不佳，若有任何意见和建议，欢迎在 GitHub 仓库提出 Issue。

## 预训练模型地址
<https://zenodo.org/records/14676636>

## 引用方式
```bibtex
@article{doi:10.1021/acs.jctc.4c01151,
    author = {Chen, Yicheng and Yan, Wenjie and Wang, Zhanfeng and Wu, Jianming and Xu, Xin},
    title = {Constructing Accurate and Efficient General-Purpose Atomistic Machine Learning Model with Transferable Accuracy for Quantum Chemistry},
    journal = {J. Chem. Theory Comput.},
    volume = {20},
    number = {21},
    pages = {9500-9511},
    year = {2024},
    doi = {10.1021/acs.jctc.4c01151},
}
```