Fig. 1 | npj Computational Materials

Fig. 1

From: Automated generation and ensemble-learned matching of X-ray absorption spectra

Fig. 1

Benchmarking results of rfms1 parameter in the SCF card for K-edge XANES of various materials. The rfms1 parameter specifies the radius of the cluster considered for the full multiple scattering during self-consistent potential calculations. Pearson correlation coefficients were calculated between spectra calculated at different rfms1 and the reference calculated at rfms1=8.0 Å

Back to article page