Add CMRAds200 adsorption energies benchmarks#461
Add CMRAds200 adsorption energies benchmarks#461benshi97 wants to merge 17 commits intoddmms:mainfrom
Conversation
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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? |
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>
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@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. |
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Summary
New benchmark for 200 adsorption energies on transition metal surfaces.
Linked issue
Resolves #457
Progress
Testing
MACE-MP-0
New decorators/callbacks