An open-source Snakemake workflow fully automates NEB reaction path calculations with ML potentials and recovers the known HCN-HNC energy profile without manual steps.
Adaptive pruning for increased robustness and reduced computa- tional overhead in Gaussian process accelerated saddle point searches.ChemPhysChem, page e202500730,
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Reproducible Orchestration of Best Practices for Reaction Path Optimization with the Nudged Elastic Band
An open-source Snakemake workflow fully automates NEB reaction path calculations with ML potentials and recovers the known HCN-HNC energy profile without manual steps.