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physics.comp-ph2020★ 4 cited
Functional uncertainty quantification for isobaric molecular dynamics simulations and defect formation energies
Samuel Temple Reeve, Alejandro Strachan
Functional uncertainty quantification (FunUQ) was recently proposed to quantify uncertainties in models and simulations that originate from input functions, as opposed to parameter…
physics.comp-ph2020
Implementing a neural network interatomic model with performance portability for emerging exascale architectures
Saaketh Desai, Samuel Temple Reeve, James F. Belak
The two main thrusts of computational science are more accurate predictions and faster calculations; to this end, the zeitgeist in molecular dynamics (MD) simulations is pursuing m…