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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Номзүйн дэлгэрэнгүй

Үндсэн зохиолчид:	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
Формат:	Artigo
Хэл сонгох:	Inglês
Хэвлэсэн:	Nature Portfolio 2024-11-01
Цуврал:	npj Computational Materials
Онлайн хандалт:	https://doi.org/10.1038/s41524-024-01441-0
Шошгууд:	Шошго нэмэх Шошго байхгүй, Энэхүү баримтыг шошголох эхний хүн болох!