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cond-mat.mtrl-sci2026
Machine Learning Accelerated SSNEB for Efficient Minimum Energy Pathway Calculations
Yu Zhang, Guanzhi Li, Minkyung Han +4
Metastable states and their minimum energy pathways (MEPs) are central to understanding transformations and phase stability in complex materials, yet mapping transition pathways be…
cond-mat.mtrl-sci2025
Efficient Nudged Elastic Band Method using Neural Network Bayesian Algorithm Execution
Pranav Kakhandiki, Sathya Chitturi, Daniel Ratner +1
The discovery of a minimum energy pathway (MEP) between metastable states is crucial for scientific tasks including catalyst and biomolecular design. However, the standard nudged e…