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Machine-learned multi-system surrogate models for materials prediction

Published version
Peer-reviewed

Type

Article

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Authors

Nyshadham, C 
Bekker, B 
Shapeev, AV 

Abstract

jats:titleAbstract</jats:title>jats:pSurrogate machine-learning models are transforming computational materials science by predicting properties of materials with the accuracy of ab initio methods at a fraction of the computational cost. We demonstrate surrogate models that simultaneously interpolate energies of different materials on a dataset of 10 binary alloys (AgCu, AlFe, AlMg, AlNi, AlTi, CoNi, CuFe, CuNi, FeV, and NbNi) with 10 different species and all possible fcc, bcc, and hcp structures up to eight atoms in the unit cell, 15,950 structures in total. We find that the deviation of prediction errors when increasing the number of simultaneously modeled alloys is <1 meV/atom. Several state-of-the-art materials representations and learning algorithms were found to qualitatively agree on the prediction errors of formation enthalpy with relative errors of <2.5% for all systems.</jats:p>

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Keywords

Journal Title

npj Computational Materials

Conference Name

Journal ISSN

2057-3960
2057-3960

Volume Title

5

Publisher

Springer Science and Business Media LLC
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