Open
Conversation
Collaborator
|
Hi @kuryla would be nice to have a calculator even if we do not plan to run the calculations, mainly as a reference of what we used. |
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Pre-review checklist for PR author
PR author must check the checkboxes below when creating the PR.
Summary
Benchmark of 61 organic liquid densities. Densities are computed from a NPT molecular dynamics run and errors are obtained with respect to the experimental densities.
Linked issue
Resolves #
Progress
Testing
MACE-OMOL, MACE-POLAR-1-M, MACE-POLAR-1-L, UMA-S-1P1-OMOL
New decorators/callbacks