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Tutorials

This section presents a collection of Jupyter Notebook tutorials that demonstrate how to use EasyDiffraction for various tasks. These tutorials serve as self-contained, step-by-step guides to help users grasp the workflow of diffraction data analysis using EasyDiffraction.

Instructions on how to run the tutorials are provided in the Installation & Setup section of the documentation.

The tutorials are organized into the following categories.

Getting Started

  • LBCO quick CIF – A minimal example intended as a quick reference for users already familiar with the EasyDiffraction API or who want to see how Rietveld refinement of the La0.5Ba0.5CoO3 crystal structure can be performed when both the structure and experiment are loaded from CIF files. Data collected from constant wavelength neutron powder diffraction at HRPT at PSI.
  • LBCO quick code – A minimal example intended as a quick reference for users already familiar with the EasyDiffraction API or who want to see an example refinement when both the structure and experiment are defined directly in code. This tutorial covers a Rietveld refinement of the La0.5Ba0.5CoO3 crystal structure using constant wavelength neutron powder diffraction data from HRPT at PSI.
  • LBCO complete – Demonstrates the use of the EasyDiffraction API in a simplified, user-friendly manner that closely follows the GUI workflow for a Rietveld refinement of the La0.5Ba0.5CoO3 crystal structure using constant wavelength neutron powder diffraction data from HRPT at PSI. This tutorial provides a full explanation of the workflow with detailed comments and descriptions of every step, making it suitable for users who are new to EasyDiffraction or those who prefer a more guided approach.

Powder Diffraction

  • Co2SiO4 pd-neut-cwl – Demonstrates a Rietveld refinement of the Co2SiO4 crystal structure using constant wavelength neutron powder diffraction data from D20 at ILL.
  • HS pd-neut-cwl – Demonstrates a Rietveld refinement of the HS crystal structure using constant wavelength neutron powder diffraction data from HRPT at PSI.
  • Si pd-neut-tof – Demonstrates a Rietveld refinement of the Si crystal structure using time-of-flight neutron powder diffraction data from SEPD at Argonne.
  • NCAF pd-neut-tof – Demonstrates a Rietveld refinement of the Na2Ca3Al2F14 crystal structure using two time-of-flight neutron powder diffraction datasets (from two detector banks) of the WISH instrument at ISIS.

Single Crystal Diffraction

  • Tb2TiO7 sg-neut-cwl – Demonstrates structure refinement of Tb2TiO7 using constant wavelength neutron single crystal diffraction data from HEiDi at FRM II.
  • Taurine sg-neut-tof – Demonstrates structure refinement of Taurine using time-of-flight neutron single crystal diffraction data from SENJU at J-PARC.

Pair Distribution Function (PDF)

  • Ni pd-neut-cwl – Demonstrates a PDF analysis of Ni using data collected from a constant wavelength neutron powder diffraction experiment.
  • Si pd-neut-tof – Demonstrates a PDF analysis of Si using data collected from a time-of-flight neutron powder diffraction experiment at NOMAD at SNS.
  • NaCl pd-xray – Demonstrates a PDF analysis of NaCl using data collected from an X-ray powder diffraction experiment.

Multi-Structure & Multi-Experiment Refinement

  • PbSO4 NPD+XRD – Joint fit of PbSO4 using X-ray and neutron constant wavelength powder diffraction data.
  • LBCO+Si McStas – Multi-phase Rietveld refinement of La0.5Ba0.5CoO3 with Si impurity using time-of-flight neutron data simulated with McStas.
  • Si Bragg+PDF – Joint refinement of Si combining Bragg diffraction (SEPD) and pair distribution function (NOMAD) analysis. A single shared structure is refined simultaneously against both datasets.
  • Co2SiO4 Temperature scan – Sequential Rietveld refinement of Co2SiO4 using constant wavelength neutron powder diffraction data from D20 at ILL across a temperature scan.

Workshops & Schools

  • DMSC Summer School – A workshop tutorial that demonstrates a Rietveld refinement of the La0.5Ba0.5CoO3 crystal structure using time-of-flight neutron powder diffraction data simulated with McStas. This tutorial is designed for the ESS DMSC Summer School.