This article presents a Python-based program, DFT2FEFFIT , to regress theoretical extended X-ray absorption fine structure (EXAFS) spectra calculated from density functional theory structure models against experimental EXAFS spectra. To showcase its application, Ce-doped fluorapatite [Ca 10 (PO 4 ) 6 F 2 ] is revisited as a representative of a material difficult to analyze by conventional multi-shell least-squares fitting of EXAFS spectra. The software is open source and publicly available.
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Manceau et al. (2024) studied this question.
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