Filtering of crystal structures based on powder spectrumΒΆ
This Floe filters crystal structures based on similarity of the powder spectrum.
Promoted Parameters
in_fit (data_source) : Input Dataset containing fit cif files. failure (dataset_out) : Failures of Powder diffraction filtering.Default: failure file (file_in) : Text file describing powder diffraction spectrum of the reference structure. discard_out (dataset_out) : Resulting Dataset containing powder diffraction discarded structures.Default: discard out (dataset_out) : Resulting Dataset containing powder diffraction filtered structures.Default: filtered