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¶

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¶

引用方式¶

@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},
}