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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 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 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 basic load – A basic 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 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.

Load Project

  • LBCO Single Fit – The most minimal example showing how to load a previously saved project from a directory and continue working with it.
  • Co2SiO4 Sequential Fit – Resumes a sequential refinement from an existing analysis/results.csv after an incomplete previous run.

See also under Bayesian Analysis: LBCO Bayesian Display (bumps-dream) and LBCO Bayesian Resume (emcee) — both load saved projects containing Bayesian fit state.

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

  • 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.

Multiple Data Blocks

  • PbSO4 NPD+XRD – Joint fit of PbSO4 using X-ray and neutron constant wavelength powder diffraction data.
  • 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.

Simulated Data

  • LBCO+Si McStas – Multi-phase Rietveld refinement of La0.5Ba0.5CoO3 with Si impurity using time-of-flight neutron data simulated with McStas.
  • BEER McStas – Rietveld refinement based on the data simulated with McStas for the BEER instrument at ESS.

Bayesian Analysis

  • LBCO Bayesian (bumps-dream) – Demonstrates how to perform a Bayesian analysis of the La0.5Ba0.5CoO3 crystal structure using constant wavelength neutron powder diffraction data from HRPT at PSI. Covers the use of Markov Chain Monte Carlo (MCMC) sampling with the bumps-DREAM minimizer to explore the posterior distribution of the refined parameters, providing insights into parameter uncertainties and correlations.
  • LBCO Bayesian Display (bumps-dream) – Shows how to reopen the saved Bayesian project produced by the LBCO Bayesian tutorial and inspect persisted fit summaries, correlation matrix, posterior distribution plots, and predictive checks — without rerunning MCMC sampling.
  • LBCO Bayesian (emcee) – Two-stage workflow on the LBCO HRPT dataset: first a quick local refinement to obtain a point estimate and uncertainties, then full posterior sampling with the emcee minimizer. Covers credible intervals, parameter correlations, and propagation of uncertainty into the calculated diffraction pattern.
  • LBCO Bayesian Resume (emcee) – Loads a Bayesian project that already contains an emcee chain, inspects the posterior, and resumes sampling with additional steps. The full project state (parameters, chain, plot caches) round-trips through disk. Resuming is currently supported only for emcee, not for bumps-DREAM.
  • Tb2TiO7 Bayesian (emcee) – Another example of a Bayesian analysis, focused on the Tb2TiO7 crystal structure using constant wavelength neutron single crystal diffraction data from HEiDi at FRM II. Similar to the LBCO Bayesian tutorial, it covers MCMC sampling to explore the posterior distribution of the refined parameters, providing insights into parameter uncertainties and correlations in the context of single crystal diffraction data.

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.