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cond-mat.mtrl-sci2024★ 2 cited
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…
cond-mat.stat-mech2024
Harvesting nucleating structures in nanoparticle crystallization: The example of gold, silver and iron
Arthur France-Lanord, Sarath Menon, Julien Lam
The thermodynamics and kinetics of crystallization of nanoparticles, as opposed to bulk phases, may be influenced by surface and size effects. We investigate the importance of such…