Python implementation of FitIt software to fit X-ray absorption near edge structure (XANES) and other spectra. The python version is extended with additional features: machine learning, automatic component analysis, direct geometry prediction and others.
- Uses ipywidgets to construct the portable GUI
- Calculates XAS by FDMNES or FEFF or ADF or pyGDM
- Interpolates spectra in order to speedup fitting. Support different types of interpolation point generation: grid, random, IHS, adaptive and various interpolation methods including machine learning algorithms
- Using multidimensional interpolation approximation you can vary parameters by sliders and see immediately theoretical spectrum, which corresponds to this geometry. Fitting can be performed on the basis of visual comparison with experiment or using automatic procedure and quantitative criteria.
- Supports direct prediction of geometry parameters by machine learning
- Includes automatic and semi-automatic component analysis