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example of charge modeling #72
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Thanks @mofeilu ! I will try to add an example, but in the mean time the main relevant code would look something like this:
Then the hcharge and dipole can be used in the loss function and etc. The db_name quantity specifies how the quantity is called in the database. |
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I am interested in using hippynn to do charge modeling, is there any working examples of training hip-nn to charges or dipole moments as in the paper "Discovering a Transferable Charge
Assignment Model Using Machine Learning"?
In the example folder, I could see energy training case but no explicit charge training ones.
Thanks,
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