mzjb / DeepH-pack

Deep neural networks for density functional theory Hamiltonian.
GNU Lesser General Public License v3.0
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Merge DeepH-E3 and xDeepH into the current repository #33

Open mzjb opened 1 year ago

mzjb commented 1 year ago

Merge two methods, DeepH-E3 and xDeepH, into DeepH-pack. This will allow us to better integrate the DeepH series methods and maintain them more effectively.

Here are the details of the two methods:

  1. DeepH-E3
  2. xDeepH