About

Validation data and runs for the OCI-NEB method (ex RONEB).

Reference

If you use this repository or its parts please cite the corresponding publication or data source.

Primary Publication

Submitted.

Preprint

A more accessible form of the same publication:

R. Goswami, M. Gunde, and H. Jónsson, “Reorienting off-path nudged elastic bands (RONEB) via minimum mode following,” Jan. 19, 2026, arXiv: arXiv:2601.12630. doi:10.48550/arXiv.2601.12630.

HOLD Data source

At the Materials Cloud Archive.

Rohit Goswami, Miha Gunde, and Hannes Jónsson, Enhanced Climbing Image Nudged Elastic Band method with Hessian Eigenmode Alignment, Materials Cloud Archive 2026.X (2026). doi:10.24435/materialscloud:ym-my

Replication data

Remember to inflate the data using the materialscloud (section ref:mca) before using the output parsing scripts in the repository. Assuming that the .xz files have been downloaded to data relative to the repository root:

export GITROOT=$(git rev-parse --show-toplevel)
cd $GITROOT
tar -xf nebviz_results.tar.xz && rm -rf nebviz_results.tar.xz
cp $GITROOT/nebviz_results.tar.xz $GITROOT/eonRuns
cd $GITROOT/eonRuns
tar -xf nebviz_results.tar.xz && rm -rf nebviz_results.tar.xz

Usage

A reproducible setup for generating benchmarks discussed elsewhere [1 (Github), 2 (Github), 3 (Github)].

Setup and reproduction

See readme.org in eonRuns.

References

1. R. Goswami, M. Masterov, S. Kamath, A. Pena-Torres, and H. Jónsson, “Efficient Implementation of Gaussian Process Regression Accelerated Saddle Point Searches with Application to Molecular Reactions,” J. Chem. Theory Comput., July 2025, doi: 10.1021/acs.jctc.5c00866.
2. R. Goswami, “Bayesian hierarchical models for quantitative estimates for performance metrics applied to saddle search algorithms,” AIP Adv., vol. 15, no. 8, p. 85210, Aug. 2025, doi: 10.1063/5.0283639.
3. R. Goswami and H. Jónsson, “Adaptive Pruning for Increased Robustness and Reduced Computational Overhead in Gaussian Process Accelerated Saddle Point Searches,” ChemPhysChem, Nov. 2025, doi: 10.1002/cphc.202500730.