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I want to train a deepks model based on GaN system like single water molecule case and would like to know what are the requirements for the GaN system used...

How to make a dataset for DeePKS training？

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### Details I've read tutorials on DeePKS training, but still don't quite understand what it takes in practice to make a dataset for deepks training. Is it an aimd simulation...

Description： The format generated using dpdata is suitable for deepmd but not for deepks training. Question： 1. How to generate the .npy files in the deepks training set？