Demeter

Shell fitting of extended X-ray absorption fine structure (EXAFS) is commonly done in Artemis, part of the Demeter package. Athena turns an experimental spectrum into a file Artemis can import. Artemis then lines the measured oscillation up with scattering paths from FEFF, and from that estimates the coordination number $N$, a distance correction, the disorder $\sigma^2$, and the energy-origin shift $\Delta E_0$. The interface, the order of operations, and three examples are kept apart below....