Dataset1 for "General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian"
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资源简介：
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 monolayer graphene, monolayer MoS<sub>2</sub>, bilayer graphene and bilayer bismuthene. Detailed descriptions about the format of data and instructions on how to reproduce the results in the paper can be found in README.md.
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Zenodo创建时间：
2023-02-01
