How to Cite rgpycrumbs¶
- Author:
How to Cite rgpycrumbs¶
If you use rgpycrumbs in your research, please cite the relevant papers based on functionality used.
Software Citation¶
cite:[goswami2024rgpycrumbs]
Visualization Methods¶
When using 2D reaction valley projection (landscape visualization, grad_imq, grad_matern, Nystrom approximation):
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).
NEB Methods¶
When using NEB orchestration or enhanced CI-NEB:
cite:[goswami2026neb]
Enhanced Climbing Image NEB method with Hessian eigenmode alignment.
Gaussian Process Methods¶
When using surface fitting, GP models, or saddle search acceleration:
cite:[goswami2025gpr goswami2025pruning]
GPR-accelerated saddle point searches (JCTC 2025)
Adaptive pruning for robustness (ChemPhysChem 2025)
Statistical Analysis¶
When using Bayesian hierarchical models for performance analysis:
cite:[goswami2025bayesian]
Combined Citation¶
cite:[goswami2024rgpycrumbs goswami2026valley goswami2026neb goswami2025gpr goswami2025pruning goswami2025bayesian]
Acknowledgments¶
Computational workflows used rgpycrumbs (https://github.com/HaoZeke/rgpycrumbs).
Surface fitting employed the 2D reaction valley projection method [cite:@goswami2026valley].
NEB calculations used enhanced CI-NEB [cite:@goswami2026neb]. Gaussian process
acceleration followed [cite:@goswami2025gpr @goswami2025pruning].