3dTMV benchmark#380
Merged
joehart2001 merged 9 commits intoddmms:mainfrom Mar 2, 2026
Merged
Conversation
added 3 commits
February 19, 2026 14:56
joehart2001
reviewed
Feb 26, 2026
Collaborator
joehart2001
left a comment
joehart2001
left a comment
There was a problem hiding this comment.
made some fixes and clean ups, and my numbers match the paper for mace-omol and uma-s. im happy, @ElliottKasoar?
ElliottKasoar
approved these changes
Mar 2, 2026
Collaborator
ElliottKasoar
left a comment
ElliottKasoar
left a comment
There was a problem hiding this comment.
Thanks for this, @kuryla!
I fixed the docs, but otherwise if you're happy that the calculation/analysis/app works (I tested the calc for Orb-omol), can you re-approve, @joehart2001?
joehart2001
approved these changes
Mar 2, 2026
kuryla
added a commit
to kuryla/ml-peg-omol
that referenced
this pull request
Mar 12, 2026
Co-authored-by: Domantas Kuryla <dk584@icepc16> Co-authored-by: joehart2001 <jh2536@cam.ac.uk> Co-authored-by: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com>
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
4 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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Pre-review checklist for PR author
PR author must check the checkboxes below when creating the PR.
Summary
3dTMV dataset for transition metal complex vertical ionization energies.
Journal of Chemical Theory and Computation 2023 19 (18), 6208-6225
Linked issue
Resolves #
Progress
Testing
MACE-OMOL, MACE-POLAR
New decorators/callbacks