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Add CMRAds200 adsorption energies benchmarks#461

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benshi97 wants to merge 17 commits intoddmms:mainfrom
benshi97:TM_surf
Open

Add CMRAds200 adsorption energies benchmarks#461
benshi97 wants to merge 17 commits intoddmms:mainfrom
benshi97:TM_surf

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@benshi97
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@benshi97 benshi97 commented Apr 12, 2026

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Summary

New benchmark for 200 adsorption energies on transition metal surfaces.

Linked issue

Resolves #457

Progress

  • Calculations
  • Analysis
  • Application
  • Documentation

Testing

MACE-MP-0

New decorators/callbacks

Comment thread ml_peg/analysis/surfaces/CMRAds200/analyse_CMRAds200.py Outdated
Comment thread ml_peg/analysis/surfaces/CMRAds200/analyse_CMRAds200.py Outdated
Comment thread ml_peg/app/surfaces/CMRAds200/app_CMRAds200.py Outdated
@joehart2001
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joehart2001 commented Apr 12, 2026

Thanks for the PR @benshi97 and its looking great from a first look! something i noticed is the visualised structure shown when clicking on a scatter point is not the correct structure, so i've made some small code suggestions to fix this (its mainly saving the structures as numbers so we can sort them easier).

Data-wise, would you like us to upload your data to our s3 bucket or are you happy with keeping the downlaod linked to your github?

Also, would you be able to remove some of the additional files in the commit relating to e.g. S24 benchmark as well as the changes to the models.yml?

benshi97 and others added 6 commits April 12, 2026 19:17
Co-authored-by: Joseph Hart <92541539+joehart2001@users.noreply.github.com>
Co-authored-by: Joseph Hart <92541539+joehart2001@users.noreply.github.com>
Co-authored-by: Joseph Hart <92541539+joehart2001@users.noreply.github.com>
@benshi97
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benshi97 commented Apr 12, 2026

@joehart2001, thank you very much for your quick review of my PR. I have now removed all the additional files and also incorporated your suggested code fixes! I'm also happy to keep the download link permanently to my Github.

@joehart2001 joehart2001 added the new benchmark Proposals and suggestions for new benchmarks label Apr 15, 2026
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Add benchmark for metal adsorption energies

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