Added benchmark CRBH20 reaction energy barriers dataset#343
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ElliottKasoar
added
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new benchmark
…c_rxn_barriers.py script
…rrect display of model MAEs in browser
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Hey sorry for the long delay in getting on top of this! I've rebased the PR, changed the naming to CRBH20, did the pre-commit formatting, and also I removed some raw data from the repo. I'm also attaching the data zip file for the S3 bucket. Please review and let me know if there's anything else that needs to be done! |
joehart2001
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May 14, 2026
joehart2001
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joehart2001
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joehart2001
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joehart2001
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joehart2001
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I've uplaoded and written a code suggestion for the download. If you accept hte code suggestion, remember to fetch and pull the changes to your local machine before doing any edits, otherwise they will be overwritten. Thanks! |
joehart2001
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Co-authored-by: Joseph Hart <92541539+joehart2001@users.noreply.github.com> Co-authored-by: Elliott Kasoar <45317199+ElliottKasoar@users.noreply.github.com>
Quantumplations
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Jul 9, 2026
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Accepted several of the simpler comments, will take a closer look at the suggestions.
- Catch calculation errors and store NaN energies, following the element filtering guidelines; verified with MockErrorCalculator - Set default charge and spin before calculating energies - Replace prints with tqdm progress bar and remove commented-out code - Define single eV to kcal/mol conversion via ase.units - Store references directly, propagate NaNs instead of filtering them - Save elemental info for filtering via get_struct_info, and pass info_path to the app - Add CRBH20 documentation and link it from the app - Remove CRBH20.zip, now hosted on S3 Co-Authored-By: Claude Fable 5 <noreply@anthropic.com>
joehart2001
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Jul 9, 2026
- Move calc, analysis, and app modules from molecular to molecular_reactions, alongside the RDB7 barrier benchmark - Update data, output, and asset paths to the new category - Add molecular_reactions documentation page and register it in the benchmarks toctree; point the app docs link at it - Record level_of_theory (r2SCAN) in metrics.yml, matching sibling benchmarks
ElliottKasoar
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Jul 10, 2026
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Apart from @joehart2001's comment on the hover text to be resolved, I think this is good to go, thanks for all the hard work!
ElliottKasoar
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Jul 10, 2026
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Summary
Linked issue
Resolves 1 issue.
Resolves #291
Progress
Testing
New decorators/callbacks