Learning lattice parameters from powder X-ray diffraction data using invariants

Hofgard, E.; Min, K.; Segal, N.; Mittan-Moreau, D.W.; Tehrani, A.M.; Oklejas, V.; Gómez-Bombarelli, R.; Nigam, J.; Paley, D.W.; Brewster, A.S.; Smidt, T.

doi:10.1107/S2053273326010284

Figure 16
Cumulative distribution function for length and angle MAE for the RRUFF Crystalyze test set. The dashed lines correspond to the model trained on the MP-20 dataset with no augmentation, and the solid lines correspond to the model trained on the MP-20 dataset with augmentation as described in Section 5.1.1

. Augmentation clearly improves performance.

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ISSN: 2053-2733

Volume 83| Part 1| January 2027|

https://doi.org/10.1107/S2053273326010284

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