Gaussian Process Regression for Minimum Energy Path Optimization and Transition State Search

J Phys Chem A. 2019 Nov 7;123(44):9600-9611. doi: 10.1021/acs.jpca.9b08239. Epub 2019 Oct 29.


We implemented a gradient-based algorithm for finding minimum energy paths (MEPs) using Gaussian process regression (GPR). A subsequent search for transition states can be performed very fast. We describe the algorithm in detail and compare its performance to the nudged elastic band (NEB) method in 27 test systems. Additionally, three different possibilities for an initial guess of the path are evaluated. We found the new optimizer to considerably decrease the number of required energy and gradient evaluations.