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Add E3NN represent Hamiltonian #62

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QG-phy opened this issue Feb 2, 2024 · 0 comments · Fixed by #61
Closed

Add E3NN represent Hamiltonian #62

QG-phy opened this issue Feb 2, 2024 · 0 comments · Fixed by #61
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@QG-phy
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QG-phy commented Feb 2, 2024

Background

to direct learn the Hamiltonian matrix from LCAO DFT packages.

Describe the solution you'd like

add this feature.

Additional Context

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Mergev2 merge data nequip refactoring into main floatingCatty/DeePTB
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