-
Notifications
You must be signed in to change notification settings - Fork 0
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
torsion profiles #24
Comments
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
as @gpwood has pointed out, it would be great to compare constraints torsion profiles between DFT training level (or QM ground truth level, even though then we are testing something slightly different) and the trained NNP for a set of models.
This could be included in a general, automatic bond/angle/trosion profile comparison test for a set of molecules.
The text was updated successfully, but these errors were encountered: