Dataset3 for "General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian"

Supporting data for the paper "General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian". Contains atomic structures and Hamiltonian matrices of bilayer bismuth telluride. Detailed descriptions about the format of data and instructions on how to reproduce the results in the paper can be found in README.md.本数据集为论文《E(3)等变（E(3)-equivariant）神经网络表征密度泛函理论（density functional theory）哈密顿量的通用框架》的配套支撑数据，包含双层碲化铋的原子结构与哈密顿矩阵。关于数据格式的详细说明以及复现该论文结果的操作指南，均可在README.md文件中查阅。