Can deepmd calculate the Hessian Matrix of PES?

[liangwh534]

I'm using deepmd-1.2.4 and I want to get the Hessian Matrix of a specific configuration , can deepmd do this?
If deepmd can do this, what's the API of this? I want to call the subroutine directly in Python.
Thanks for help！

[jameswind]

Currently deepmd-kit only support the calculation of forces (including python api: https://deepmd.readthedocs.io/en/master/use-deepmd-kit.html#model-inference ). For Hessian you may use finite difference for now ...

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On Fri, Jun 18, 2021 at 8:16 PM ockunreal ***@***.***> wrote: I'm using deepmd-1.2.4 and I want to get the Hessian Matrix of a specific configuration , can deepmd do this? If deepmd can do this, what's the API of this? I want to call the subroutine directly in Python. Thanks for help！ — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#771>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AEJ6DC7TE3SWKFNR3LVQ3NTTTM2LNANCNFSM465SEJHQ> .