Grain Boundary Physics, Machine Learning, and the "SOAP" Formalism
Presenter
November 16, 2016
Abstract
Grain Boundary Physics, Machine Learning, and the "SOAP" Formalism
Gus Hart
Brigham Young University
We demonstrate the utility of the smooth overlap of atomic positions (SOAP) formalism for prediction of grain boundary energies, mobilities, and classification. The SOAP basis provides a representation that enables machine learning to be effective despite a paucity of data due to the extreme expense of grain boundary simulations.