feat: add grambow barrier heights benchmark#670
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lwehrhan wants to merge 3 commits into
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ElliottKasoar
added
the
new benchmark
joehart2001
reviewed
Jul 9, 2026
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Thanks for the pr! same as #658 could you send the data + have a look at the element filtering? docs: https://ddmms.github.io/ml-peg/developer_guide/filter.html |
lwehrhan
marked this pull request as ready for review
July 23, 2026 23:04
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Summary
The Grambow dataset of reaction comprises about 12,000 reactant/product/transition state triplets for reactions of small neutral organic molecules limited to the elements H, C, N and O, accompanied by energy labels at ωB97X-D3/def2-TZVP level of theory. This benchmark assesses if the MLIP can accurately predict the barrier heights of all reactions across the full dataset. Reaction energies are also reported, however the benchmark is specifically targeted at barrier heights.
Linked issue
Resolves #662
Progress
Testing
New decorators/callbacks