Dataset2 for "General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian"
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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 selenide. Detailed descriptions about the format of data and instructions on how to reproduce the results in the paper can be found in README.md.
创建时间：
2023-02-02
