Nudged elastic band calculations accelerated with Gaussian process regression

no code implementations • 14 Jun 2017 • Olli-Pekka Koistinen, Freyja B. Dagbjartsdóttir, Vilhjálmur Ásgeirsson, Aki Vehtari, Hannes Jónsson

A Gaussian process model also provides an uncertainty estimate for the approximate energy surface, and this can be used to focus the calculations on the lesser-known part of the path, thereby reducing the number of needed energy and force evaluations to a half in the present calculations.

Atomic Forces regression