Feature request: Relative force error for active learning. #966
Pdeedee
announced in
Announcements
Replies: 1 comment
-
I believe this will complicate the usage and is not very necessary. An effective way is to set different threshold values for different MD simulations. For example, using a high threshold value in an MD simulation with a high temperature. In practice, it is very difficult to choose a good value for |
Beta Was this translation helpful? Give feedback.
0 replies
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Uh oh!
There was an error while loading. Please reload this page.
-
The absolute force error for selecting structures is not appropriate for some ensembles which covers a broad range of Temperature and Pressure. When the temperature and the pressure is high, the absolute mean of the force is high. The absolute error is in turn higher than the lower temperature force. It makes the threshold changing necessary with the absolute force error when the user is changing from sampling at low temperature to sampling at a higher temperture. With the relative force error, the user can keep the run.in unchanged to sample from high to low temperatures. Moreover, when the same ensemble go through from low temperatures, the relative force error can sample the structures with small force error but with high relative force errors. The relative force error description can be referenced from dpgen:https://docs.deepmodeling.com/projects/deepmd/en/r2/test/model-deviation.html

Beta Was this translation helpful? Give feedback.
All reactions