use numerical stability parameter for calculatiung d_ij#739
Draft
stefaanhessmann wants to merge 4 commits intomasterfrom
Draft
use numerical stability parameter for calculatiung d_ij#739stefaanhessmann wants to merge 4 commits intomasterfrom
stefaanhessmann wants to merge 4 commits intomasterfrom
Conversation
Collaborator
Author
|
I also added the argument |
Maltimore
approved these changes
Sep 22, 2025
Collaborator
Maltimore
left a comment
Maltimore
left a comment
There was a problem hiding this comment.
Looks good to me! I didn't fully check all the changes in the generated .ipynb file, but I suppose they're fine.
Collaborator
|
two intermediate commits should probably be squashed |
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Currently the numerical stability parameter
epsilonis only used inPaiNNMixingfor calculating the norm and not for calculating the normdir_ij.For training force field models this is not necessary, because force field datasets do not contain any structures where two atoms come very close. However, in generative models (e.g. diffusion) it can happen that two atoms are located at the same position.
I suggest to add the same numerical stability parameter epsilon as for calculating the norm in
PaiNNMixing: