1 code implementation • 10 Nov 2020 • Giulio Imbalzano, Yongbin Zhuang, Venkat Kapil, Kevin Rossi, Edgar A. Engel, Federico Grasselli, Michele Ceriotti
Given the interpolative nature of these models, the reliability of predictions depends on the position in phase space, and it is crucial to obtain an estimate of the error that derives from the finite number of reference structures included during the training of the model.
2 code implementations • 5 Feb 2018 • Claudio Zeni, Kevin Rossi, Aldo Glielmo, Ádám Fekete, Nicola Gaston, Francesca Baletto, Alessandro De Vita
We assess Gaussian process (GP) regression as a technique to model interatomic forces in metal nanoclusters by analysing the performance of 2-body, 3-body and many-body kernel functions on a set of 19-atom Ni cluster structures.
Computational Physics