The stress_parameter_name

[laigner]

Hey,
I was wondering about the stress_parameter_name.
I am trying to train a model on energy, forces and stress and my ASE Atoms objects contain energy forces and stress.
My question now is, because due to the discussions and issues I read it is not clear to me, is it possible to train the model directly on the stress using the stress_parameter_name=stress option or do I have to convert them to virials and use them as virials?

Also when I tried to use stress_parameter_name=stress, this keyword doesn't appear in the GAP dump training section it just told me that it found virials.

Thanks and best regards,

Lukas

[bernstei]

stress_parameter_name is used to internally create the virial, which the low-level fitting code actually uses, from the stress field.

[laigner]

Thanks for the answer. To make sure that I get it right: When I use the stress_parameter_name=stress the values found in the Atoms object will be converted to virials with virials=-stress*volume for the training process?

[jameskermode]

Yes