Filtering of Crystal Structures Based on Powder Diffraction Pattern

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

• 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 diffraction pattern.

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 pattern 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