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 1
Workflow for predicting the bispectrum and then inverting to obtain lattice parameters. The model is given an input XRD pattern represented as an array of (2θ, intensity) values and is trained to predict the lattice bispectrum. The prediction can then be inverted to obtain a set of spanning lattice vectors (see Section 4.2

). Postprocessing using cctbx or pymatgen can then be done to obtain lattice parameters in a standardized or conventional setting.

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ISSN: 2053-2733

Volume 83| Part 1| January 2027|

https://doi.org/10.1107/S2053273326010284

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