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feat: add gramow neb benchmark#722

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lwehrhan wants to merge 2 commits into
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lwehrhan:feat/add-neb-benchmark
Open

feat: add gramow neb benchmark#722
lwehrhan wants to merge 2 commits into
ddmms:mainfrom
lwehrhan:feat/add-neb-benchmark

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PR author must check the checkboxes below when creating the PR.

  • I've confirmed the contribution guidelines.
  • I have reviewed and understand all AI-generated code in this PR.
  • I have added human-written tests for the new logic.
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Summary

This benchmark performs NEB simulations on 100 reactinos sampled from the Grambow dataset of reactions, where the reactant, product and transition state structures are provided for constructing the initial NEB. Thus, this benchmark is not about finding the correct transition state, but a stability benchmark assessing whether an MLIP can successfully converge NEB simulations. The target metric is the convergence rate.

Linked issue

Resolves #663

Progress

  • Calculations
  • Analysis
  • Application
  • Documentation

Testing

New decorators/callbacks

@ElliottKasoar ElliottKasoar added new benchmark Proposals and suggestions for new benchmarks external Contribution from external framework labels Jul 23, 2026
@lwehrhan
lwehrhan marked this pull request as ready for review July 24, 2026 08:55
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external Contribution from external framework new benchmark Proposals and suggestions for new benchmarks

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New benchmark NEB stability Grambow organics

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