[CP2K-user] [CP2K:18997] Re: drastic change in pressure on changing smoothing

[Vyacheslav Bryantsev]

The important addition to my previous email is that the DeepMD training was 
done for different volumes, and this is where the data with "smoothing" may 
not be fully compatible if combined. 

On Tuesday, June 27, 2023 at 11:57:21 AM UTC-4 Vyacheslav Bryantsev wrote:

>
> Dear CP2K Developers,
>
> If the stress tensor with "smoothing" is not currently correct, I am 
> writing to ask if the forces on individual atoms are still correct and 
> those can be used to fit the machine learning potential for running NPT 
> simulations.
> I am asking because we did the DeepMD fitting with and without "smoothing" 
> and it seems that only without "smoothing" we were able to reproduce the 
> trend in the experimental densities as a function of the temperature. Is 
> not getting the correct stress tensor has something to do with not getting 
> the correct densities with DeepMD? Please advise. 
>
>
> Thank you,
> Vyacheslav Bryantsev
> ORNL
>
> On Monday, February 24, 2020 at 3:40:42 AM UTC-5 Sergi Ruiz-Barragan wrote:
>
>> Thanks Travis.
>>
>

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