207 citations · 237 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2019★ 30 cited
An Atomistic Machine Learning Package for Surface Science and Catalysis
Martin Hangaard Hansen, José A. Garrido Torres, Paul C. Jennings +4
We present work flows and a software module for machine learning model building in surface science and heterogeneous catalysis. This includes fingerprinting atomic structures from…
physics.comp-ph2018★ 207 cited
Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model
José A. Garrido Torres, Paul C. Jennings, Martin H. Hansen +2
We present the incorporation of a surrogate Gaussian Process Regression (GPR) atomistic model to greatly accelerate the rate of convergence of classical Nudged Elastic Band (NEB) c…