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 15
Parity plots for dominant zone structures (MP full test set, MP full augmented model), for bispectrum inversion (left) and direct lattice parameter prediction (right). Top: predicted versus true dominant (longest) axis. Bottom: predicted versus true lattice angles (α, β, γ pooled); the columns at 90° and 120° are angles fixed by symmetry – bispectrum inversion largely preserves them, while direct prediction scatters them over 60–120°.

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ISSN: 2053-2733

Volume 83| Part 1| January 2027|

https://doi.org/10.1107/S2053273326010284

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