41 citations · 220 across the 20 of their papers we have counts for
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Development of an Atomic Cluster Expansion potential for iron and its oxides
Baptiste Bienvenu, Mira Todorova, Jörg Neugebauer +4
The combined structural and electronic complexity of iron oxides poses many challenges to atomistic modeling. To leverage limitations in terms of the accessible length and time sca…
From electrons to phase diagrams with classical and machine learning potentials: automated workflows for materials science with pyiron
Sarath Menon, Yury Lysogorskiy, Alexander L. M. Knoll +10
We present a comprehensive and user-friendly framework built upon the pyiron integrated development environment (IDE), enabling researchers to perform the entire Machine Learning P…
Core structure of dislocations in ordered ferromagnetic FeCo
Aleksei Egorov, Antoine Kraych, Matous Mrovec +2
We elucidated the core structure of screw dislocations in ordered B2 FeCo using a recent magnetic bond-order potential (BOP) [Egorov et al., Phys. Rev. Mater. 7, 044403 (2023)]. We…