From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows

From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows

Abstract We present a comprehensive and user-friendly framework built upon the pyiron integrated development environment (IDE), enabling researchers to perform the entire Machine Learning Potential (MLP) development cycle consisting of (i) creating systematic DFT databases, (ii) fitting the Density...

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Main Authors: Sarath Menon, Yury Lysogorskiy, Alexander L. M. Knoll, Niklas Leimeroth, Marvin Poul, Minaam Qamar, Jan Janssen, Matous Mrovec, Jochen Rohrer, Karsten Albe, Jörg Behler, Ralf Drautz, Jörg Neugebauer
Format: Article
Language:English
Published: Nature Portfolio 2024-11-01
Series:npj Computational Materials
Online Access:https://doi.org/10.1038/s41524-024-01441-0
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https://doi.org/10.1038/s41524-024-01441-0

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