2020
DOI: 10.1038/s41467-020-19168-z
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A general-purpose machine-learning force field for bulk and nanostructured phosphorus

Abstract: Elemental phosphorus is attracting growing interest across fundamental and applied fields of research. However, atomistic simulations of phosphorus have remained an outstanding challenge. Here, we show that a universally applicable force field for phosphorus can be created by machine learning (ML) from a suitably chosen ensemble of quantum-mechanical results. Our model is fitted to density-functional theory plus many-body dispersion (DFT + MBD) data; its accuracy is demonstrated for the exfoliation of black an… Show more

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Cited by 108 publications
(132 citation statements)
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References 97 publications
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“…The structural map, visualizing the (dis-) similarity between different configurations, illustrates the connection between random structure search (gray), exploration with the potential using MD (orange), and manual database building (blue, green). Adapted from ref ( 163 ). Original figure published under the CC BY 4.0 license ( ).…”
Section: Gaussian Approximation Potential (Gap) Frameworkmentioning
confidence: 99%
“…The structural map, visualizing the (dis-) similarity between different configurations, illustrates the connection between random structure search (gray), exploration with the potential using MD (orange), and manual database building (blue, green). Adapted from ref ( 163 ). Original figure published under the CC BY 4.0 license ( ).…”
Section: Gaussian Approximation Potential (Gap) Frameworkmentioning
confidence: 99%
“…[96][97][98][99] Interest in the use of phosphorus in battery electrodes and other advanced materials is also growing. [100][101][102][103][104][105] Overall, we believe P Kβ XES could find broad use and impact in fields relevant to chemical energy conversion.…”
Section: Discussionmentioning
confidence: 99%
“…1, where we use a new method to embed high-dimensional data in two dimensions, based on a hierarchical combination of cluster-based data classification and multidimensional scaling [34,35]. This is a popular tool for visualizing structural databases in the context of ML applied to the study of atomic systems [36][37][38][39].…”
Section: A C60 Gap Force Fieldmentioning
confidence: 99%