[CP2K-user] [CP2K:21668] NPT_F stress tensor calculation

[James]

Hello,

I am trying to train a machine learning interatomic potential on NPT_F 
trajectory data generated in CP2K. The training is performed on the 
trajectory positions, energy, forces, and stress.

My question is, what does the stress output from NPT_F in CP2K depend on? 
Would I be able to take a frame of a trajectory generated from my machine 
learning interatomic potential, and perform a single point calculation in 
CP2K, and make a valid comparison between the values of stress given by the 
two systems? Or does the stress given by CP2K NPT_F depend on other factors 
like temperature and velocities which may invalidate this comparison?

Thanks
James

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/cc84b1f4-c4da-4078-8e0b-3daab24422can%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250717/0763a76c/attachment.htm>