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physics.comp-ph2020
Automated calculation and convergence of defect transport tensors
Thomas D Swinburne, Danny Perez
Defect transport is a key process in materials science and catalysis, but as migration mechanisms are often too complex to enumerate a priori, calculation of transport tensors typi…
physics.comp-ph2020
An Entropy-Maximization Approach to Automated Training Set Generation for Interatomic Potentials
Mariia Karabin, Danny Perez
Machine learning (ML)-based interatomic potentials are currently garnering a lot of attention as they strive to achieve the accuracy of electronic structure methods at the computat…