feat: add gramow neb benchmark#722
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July 24, 2026 08:55
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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
Testing
New decorators/callbacks