assign energy shift stats if atomic energies are assigned#1477
Merged
wanghan-iapcm merged 5 commits intodeepmodeling:develfrom Feb 16, 2022
Merged
assign energy shift stats if atomic energies are assigned#1477wanghan-iapcm merged 5 commits intodeepmodeling:develfrom
wanghan-iapcm merged 5 commits intodeepmodeling:develfrom
Conversation
Atomic energies stats may be incorrect. Here, we use assigned atomic energies instead. I am training a model against multiple systems, where some atoms should not contribute energies. Before this commit, the loss of my model could not decrease. After this commit, it decreased quickly.
Codecov Report
@@ Coverage Diff @@
## devel #1477 +/- ##
==========================================
+ Coverage 75.68% 76.01% +0.33%
==========================================
Files 92 92
Lines 7671 7681 +10
==========================================
+ Hits 5806 5839 +33
+ Misses 1865 1842 -23
Continue to review full report at Codecov.
|
Collaborator
wanghan-iapcm
left a comment
wanghan-iapcm
left a comment
There was a problem hiding this comment.
Could you please add a UT for your update?
For example you may provide 1 atom_ener for a three component system, and see if the computed energy_shift exactly use the assigned atom_ener and fits the other two element from the data.
(I hope I understood your PR correctly..)
njzjz
commented
Feb 15, 2022
wanghan-iapcm
approved these changes
Feb 16, 2022
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
3 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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Atomic energies stats may be incorrect. Here, we use assigned atomic energies instead.
I am training a model against multiple systems, where some atoms should not contribute energies. Before this commit, the loss of my model could not decrease. After this commit, it decreased quickly.