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Figure 3
Rietveld refinement results for three representative crystal structures. Row (a) shows CeO2 with a fluorite-type cubic structure FmMathematical equationm, row (b) shows Tb2BaCoO5 with an orthorhombic structure Immm and row (c) shows PbSO4 with an orthorhombic structure. The left and middle panels display conventional and CNN ML refinements, respectively. Each refinement shows observed data as red circles, calculated patterns as black lines, difference curves in blue and Bragg positions as magenta markers. Insets provide zoomed views of the strongest peak. The Rwp values demonstrate that CNN-predicted parameters achieve refinement quality matching conventional approaches with differences of less than 1%. The right panels show the refined crystal structure obtained from the CNN method.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 59| Part 2| April 2026| Pages 564-577
https://doi.org/10.1107/S1600576726001494
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