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