Filtering of crystal structures based on powder spectrum

Category Paths

• Solution-based/Formulation

• Role-based/Formulation Scientist

• Product-based/Crystal Structure Prediction

• Task-based/Crystal Structure Prediction

Description

This Floe filters crystal structures based on similarity of the powder spectrum.

Promoted Parameters

Title in user interface (promoted name)

• Output Dataset with Powder diffraction discarded results. (discard_out) type: dataset_out: Resulting Dataset containing powder diffraction discarded structures.

  Default: discard
• Powder Filtering failures (failure) type: dataset_out: Failures of Powder diffraction filtering.

  Default: failure
• ‘xye’ file to use as input (file) type: file_in: Text file describing powder diffraction spectrum of the reference structure.
• Fit Crystal Structures (in_fit) type: data_source: Input Dataset containing fit cif files.
• Output Dataset with Powder diffraction filtered results. (out) type: dataset_out: Resulting Dataset containing powder diffraction filtered structures.

  Default: filtered