Disentangling Structural Confusion through Machine Learning: Structure Prediction and Polymorphism of Equiatomic Ternary Phases ABC

A method to predict the crystal structure of equiatomic ternary compositions based only on the constituent elements was developed using cluster resolution feature selection (CR-FS) and support vector machine (SVM) classification. The supervised machine-learning model was first trained with 1037 indi...

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Veröffentlicht in:	Journal of the American Chemical Society 2017-12, Vol.139 (49), p.17870-17881
Hauptverfasser:	Oliynyk, Anton O, Adutwum, Lawrence A, Rudyk, Brent W, Pisavadia, Harshil, Lotfi, Sogol, Hlukhyy, Viktor, Harynuk, James J, Mar, Arthur, Brgoch, Jakoah
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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