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cond-mat.mtrl-sci2024
Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations
Pavel Stishenko, Adam McSloy, Berk Onat +4
Modern software engineering of electronic structure codes has seen a paradigm shift from monolithic workflows towards object-based modularity. Software objectivity allows for great…
cond-mat.mtrl-sci2020
Sensitivity and Dimensionality of Atomic Environment Representations used for Machine Learning Interatomic Potentials
Berk Onat, Christoph Ortner, James R. Kermode
Faithfully representing chemical environments is essential for describing materials and molecules with machine learning approaches. Here, we present a systematic classification of…