Fig. 4: The fitting results of the experimental XAS. | npj Computational Materials

Fig. 4: The fitting results of the experimental XAS.

From: Autonomous atomic Hamiltonian construction and active sampling of X-ray absorption spectroscopy by adversarial Bayesian optimization

Fig. 4

The fitting results of the experimental XAS spectrum for different sampling points: a 13 sampling points (Step 1); b 21 sampling points (Step 9); c 36 sampling points (Step 24); d 64 sampling points (Step 52); e 79 sampling points (Step 67); f the convergence of the fitted XAS curve in comparison with the experimental curve, with the colored dots denote in order the results of Fig. 4a to e; g the comparison of the ABO fitted XAS curve, the experimental curve, and the reference curve.

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