Can deepmd-kit starts training with existing VASP data set?

[Thesis-Appendix]

Hi, Dear developers:

Recently, I want to train a NN potential with the DeepMD-kit which is a powerful tool. In the Manual, the train data sets are extracted from MD trajectory. I have already calculated thousands of structures with VASP, So, can I train a NN potential with these data? If can, what show I do?

Hope for your reply!
Best

[jameswind]

Sure. You can use dpdata ( https://github.com/deepmodeling/dpdata) to convert the VASP data to the format that DPMD recognizes, and use deepmd-kit to train ( https://github.com/deepmodeling/deepmd-kit#train-a-model).

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On Thu, Dec 3, 2020 at 3:49 PM Tao Zhang ***@***.***> wrote: Reopened #304 <https://github.com/deepmodeling/deepmd-kit/issues/304>. — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <https://github.com/deepmodeling/deepmd-kit/issues/304#event-4066015930>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AEJ6DC6IZWKKSXY7Y2VV5YTSS47IZANCNFSM4ULSZPLA> .