Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Feature request: Relative force error for active learning. #850

Open
Pdeedee opened this issue Jan 6, 2025 · 0 comments
Open

Feature request: Relative force error for active learning. #850

Pdeedee opened this issue Jan 6, 2025 · 0 comments

Comments

@Pdeedee
Copy link

Pdeedee commented Jan 6, 2025

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
image

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant