Fix forces acting on constrained atoms when reading from extxyz database - #1448
Open
yantar92 wants to merge 1 commit into
Open
Fix forces acting on constrained atoms when reading from extxyz database#1448yantar92 wants to merge 1 commit into
yantar92 wants to merge 1 commit into
Conversation
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
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
I have noticed that forces from xyz training inputs (example: attached) are not always loaded correctly.
When the inputs contain structures with constrained atoms, the forces used for training are set to 0 instead of the real values obtained from the DFT data.
This seems to happen only with newer ASE versions, after ASE started storing the constraint info in the xyz data. See https://ase-lib.org/changelog.html#id18
In
mace/mace/data/utils.py
Line 276 in 667eee4
get_forcesmethod is used, which automatically sets forces to 0 by default, if constraints are present. See https://ase-lib.org/ase/atoms.html#ase.Atoms.get_forcesAtomsToGraphs might also be affected, but I did not check in details. There are also a couple more instances of
get_forcesin the code, but those look safe. (Although, explicitly passingapply_constraint=Falsemight be a good measure if that's what is implied in the code).Potentially related: #1148
CC: @anfeus
data.xyz.gz