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physics.comp-ph2016★ 75 cited
Accurate representation of formation energies of crystalline alloys with many components
Alexander Shapeev
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of ato…
physics.comp-ph2016★ 706 cited
Active learning of linearly parametrized interatomic potentials
Evgeny V. Podryabinkin, Alexander V. Shapeev
This paper introduces an active learning approach to the fitting of machine learning interatomic potentials. Our approach is based on the D-optimality criterion for selecting atomi…