How to Cite NEB Orchestrator¶
- Author:
How to Cite NEB Orchestrator¶
If you use NEB Orchestrator in your research, please cite the relevant papers based on methodology used.
Software Citation¶
cite:[goswami2026neborchestrator]
NEB Methods¶
When using the enhanced CI-NEB workflow:
cite:[goswami2026neb]
Enhanced Climbing Image NEB method with Hessian eigenmode alignment for improved saddle point convergence.
Visualization Methods¶
When using 2D reaction valley projection for visualization:
cite:[goswami2026valley]
The method maps NEB trajectories onto a two-dimensional projection defined by
permutation-corrected RMSD from reactant and product configurations, with a
rotated coordinate frame decomposing into reaction progress (s) and orthogonal
deviation (d).
Gaussian Process Methods¶
When using GP-accelerated saddle searches or surface fitting:
cite:[goswami2025gpr goswami2025pruning]
GPR-accelerated saddle point searches with efficient implementation
Adaptive pruning for increased robustness and reduced computational overhead
Statistical Analysis¶
When using Bayesian hierarchical models for performance analysis:
cite:[goswami2025bayesian]
Combined Citation¶
For papers using the complete workflow with all features:
cite:[goswami2026neborchestrator goswami2026neb goswami2026valley goswami2025gpr goswami2025pruning goswami2025bayesian]
Acknowledgments¶
NEB calculations were performed using the NEB Orchestrator workflow
(https://github.com/HaoZeke/eon_orchestrator). Enhanced CI-NEB method was employed
with Hessian eigenmode alignment [cite:@goswami2026neb]. Reaction path
visualization used the 2D reaction valley projection method [cite:@goswami2026valley].
Gaussian process acceleration followed [cite:@goswami2025gpr @goswami2025pruning].