Can model.ptg trained by deepks be used in another system that is different from training system? about abacus-develop

[WHUweiqingzhou]

@ouqi0711 could you have a look?

[ouqi0711]

In principle, the trained DeePKS model can be applied to systems differ from the training set, as long as they share the same projector file.
For point#3, the trained model can be used in systems with the same atom types but more atoms See, for example, https://pubs.acs.org/doi/10.1021/acs.jpcc.3c04703. However, applying the model to systems with different atom types may not yield desired accuracy. Also, as mentioned above, systems that applying the model have to share the same projector file as the training set does.

Note that you may also raise issue about DeePKS at https://github.com/deepmodeling/deepks-kit.

[yycx1111]

In principle, the trained DeePKS model can be applied to systems differ from the training set, as long as they share the same projector file. For point#3, the trained model can be used in systems with the same atom types but more atoms See, for example, https://pubs.acs.org/doi/10.1021/acs.jpcc.3c04703. However, applying the model to systems with different atom types may not yield desired accuracy. Also, as mentioned above, systems that applying the model have to share the same projector file as the training set does.

Note that you may also raise issue about DeePKS at https://github.com/deepmodeling/deepks-kit.

Thank you very much for your answer.