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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| Principais autores: | , , , , , , , , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
Nature Portfolio
2024-11-01
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| Series: | npj Computational Materials |
| Acceso en liña: | https://doi.org/10.1038/s41524-024-01441-0 |
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