Filtering of crystal structures based on powder spectrum¶
Product-based/Crystal Structure Prediction
Task-based/Crystal Structure Prediction
This Floe filters crystal structures based on similarity of the powder spectrum.
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