Explainable machine learning for materials discovery: predicting the potentially formable Nd–Fe–B crystal structures and extracting the structure–stability relationship

Pham, T.-L.; Nguyen, D.-N.; Ha, M.-Q.; Kino, H.; Miyake, T.; Dam, H.-C.

doi:10.1107/S2052252520010088

Figure 7
Density distribution of the newly generated Nd–Fe–B crystal structures in two-dimensional space obtained using selected OFM descriptors. The blue and red solid circles represent the unstable and potentially formable crystal structures verified by DFT calculations, respectively. Contour lines show the isodense surface of the distribution.

IUCrJ

Volume 7| Part 6| November 2020| Pages 1036-1047

ISSN: 2052-2525

https://doi.org/10.1107/S2052252520010088

MATERIALS | COMPUTATION

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