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Summary

The Summary section represents the final step in the data processing workflow. It involves generating a summary report that consolidates the results of the diffraction data analysis, providing a comprehensive overview of the model refinement process and its outcomes.

Contents of the Summary Report

The summary report includes key details such as:

  • Final refined model parameters – Optimized crystallographic and instrumental parameters.
  • Goodness-of-fit indicators – Metrics such as R-factors, chi-square (χ²), and residuals.
  • Graphical representation – Visualization of experimental vs. calculated diffraction patterns.

Viewing the Summary Report

Users can print the summary report using:

# Generate and print the summary report
project.summary.show_report()

Saving a Summary

Saving the project, as described in the Project section, will also save the summary report to the summary.cif inside the project directory.

Now that the initial user guide is complete, you can explore the EasyDiffraction API for detailed information on the available classes and methods. Additionally, you can find practical examples and step-by-step guides in the Tutorials.