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Figure 5
Confusion matrices of the mean accuracy of classifying centrosymmetric and non-centrosymmetric space groups using (a) top-1 prediction, (b) top-2 prediction and (c) top-3 prediction. Each 2 × 2 matrix is derived by reducing the full 230 × 230 space group confusion matrix into centrosymmetry categories. The 230 space groups were grouped into CS (92 groups) and non-CS (138 groups) classes according to International Tables for Crystallography (Tückmantel, 2021View full citation). The figure presents these reduced matrices for top-1, top-2 and top-3 predictions, revealing that most misclassifications stem from confusion across the CS/non-CS boundary. This indicates that inversion symmetry ambiguity constitutes the primary source of error in the model's space group predictions.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 59| Part 1| February 2026| Pages 206-224
https://doi.org/10.1107/S1600576726000099
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