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High-Throughput Approach for Minimum Energy Pathway Search Using the Nudged Elastic Band Method with Efficient Data
Heejune Park1, Benjamin P Pritchard2, Lee-Ping Wang1
1Department of Chemistry, University of California Davis, Davis, California 95616, United States.
Journal of Chemical Theory and Computation
|November 19, 2025
Summary
This study introduces a high-throughput computational approach to accelerate chemical reaction pathway mapping using the Nudged Elastic Band (NEB) method. The enhanced workflow significantly improves efficiency and convergence rates for complex reaction calculations.
Area of Science:
- Computational Chemistry
- Chemical Physics
- Materials Science
Background:
- The Nudged Elastic Band (NEB) method is essential for mapping chemical reaction pathways but is computationally demanding.
- Understanding the impact of protocol variations on NEB performance is challenging due to its complexity.
Purpose of the Study:
- To develop and test a high-throughput computational approach to enhance the efficiency of the NEB method.
- To parallelize single-point energy and gradient calculations and store results in a database for better data management.
- To evaluate the performance of different NEB protocols and band force types.
Main Methods:
- Developed a high-throughput approach using QCFractal and geomeTRIC on the QCArchive infrastructure.
- Parallelized single-point energy and gradient calculations, storing results in a database.
- Tested various NEB parameters, including three band force types (conventional NEB, hybrid band, plain band) and different levels of theory (DFT, PM7).
- Optimized reactions from RGD1 dataset and 118 diverse chemical reactions from literature datasets.
- Compared convergence rates and final transition state structures with reference data.
Main Results:
- The high-throughput approach successfully parallelizes NEB calculations and stores results efficiently.
- The hybrid band protocol demonstrated consistently higher convergence rates compared to the conventional NEB method across various datasets.
- Tested protocols showed reliability and correctness, reproducing previous results for transition metal catalyst reactions.
Conclusions:
- The developed high-throughput approach significantly enhances the efficiency of NEB calculations for mapping chemical reaction pathways.
- The hybrid band method offers improved convergence rates, making it a valuable alternative for NEB calculations.
- This work provides a robust and scalable framework for computational studies of chemical reactions.
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