Fig. 4: Trigonal system reconstructions. | npj Computational Materials

Fig. 4: Trigonal system reconstructions.

From: Towards end-to-end structure determination from x-ray diffraction data using deep learning

Fig. 4

a shows the CMED plots for the success cases. b shows the failure cases. Ground truth and CrystalNet prediction alternate left-to-right. Formulas are under ground truth images, and the corresponding powder XRD peak inputs are under predictions. Powder XRD peak inputs are visualized as relative intensity maps, with the diffraction angle (horizontal direction) increasing from 0° → 180°.

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