Halex
Hamiltonian Learning for Excited States
Install / Use
/learn @ecignoni/HalexREADME
halex
Hamiltonian Learning for Excited States.
The repository contains scripts and examples to build indirect ML models that predict an effective single-particle Hamiltonian, and train against reference electronic structure calculations of either the matrix elements themselves, or derived quantities such as the electronic eigenvalues or the Löwdin charges.
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