Machine learning-aided Genetic algorithm in investigating the structure–property relationship of SmFe12-based structures

We investigate the correlation between geometrical information, stability, and magnetization of SmFe 12-based structures using machine learning-aided genetic algorithm structure generation and first-principle calculation. In parallel with structure generation inherited using the USPEX program, a poo...

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Veröffentlicht in:	Journal of applied physics 2023-02, Vol.133 (6)
Hauptverfasser:	Nguyen, Duong-Nguyen, Dam, Hieu-Chi
Format:	Artikel
Sprache:	eng
Schlagworte:	Embedding Energy of formation First principles Free energy Gaussian process Genetic algorithms Heat of formation Machine learning Magnetization Mathematical analysis Matrix representation Perturbation methods Structural stability Symmetry Unit cell
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