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 3
Sample bispectra for crystal systems with varying levels of symmetry. Each column corresponds to a bispectrum component (l₁,l₂,l₃), grouped by angular channel. Scalar (e) and pseudoscalar (o) components are separated by the dashed line. All pseudoscalar components vanish, consistent with the centrosymmetry of Bravais lattices.

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ISSN: 2053-2733

Volume 83| Part 1| January 2027|

https://doi.org/10.1107/S2053273326010284

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