WIP: EOS test as in section A13 of mace mp0 paper#327
Draft
pgrigorev wants to merge 3 commits intoddmms:mainfrom
Draft
WIP: EOS test as in section A13 of mace mp0 paper#327pgrigorev wants to merge 3 commits intoddmms:mainfrom
pgrigorev wants to merge 3 commits intoddmms:mainfrom
Conversation
pgrigorev
changed the title
Author
|
Cannot figure out how to assign a |
ElliottKasoar
added
the
new benchmark
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Pre-review checklist for PR author
PR author must check the checkboxes below when creating the PR.
Summary
EOS test for three phases as in A13 of mace-mp0 paper. W, Mo and Nb are checked with one extra phase A15. I have not yest come up with a metric, hopefully we can think about it together.
To help to think about the metric and integration to the interactive app here is a plot that can be done with the results.
The performance varies quite a lot between the models, should be interesting to put a number on it. I attach also the reference data: equation_of_state.zip
I should be able to get similar data for Ta, non BCC Zr, Ti and maybe a couple of more metals.
Linked issue
Resolves #310
Progress
Testing
'mace-matpes-r2scan',
'mace-mp-0a',
'mace-mp-0b3',
'mace-mpa-0',
'mace-omat-0',
'orb-v3-consv-inf-omat',
'pet-mad'
New decorators/callbacks