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 6
Algorithm to invert the lattice bispectrum. Given an initial bispectrum, the starting lattice parameters are initialized from the nearest entry in a precomputed database of bispectra. The residual between the true and predicted bispectra is then calculated and lattice parameters are updated with a L-BFGS step. After inversion, we obtain a set of vectors spanning the primitive lattice. Standard crystallographic tools such as pymatgen or cctbx can then be used for postprocessing.

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ISSN: 2053-2733

Volume 83| Part 1| January 2027|

https://doi.org/10.1107/S2053273326010284

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