EDIFF :: processing of electron diffraction patterns

• EDIFF package:
  • processes an experimental 2D electron diffractogram (ELD)
  • calculates a theoretical X-ray diffractogram (XRD)
  • compares ELD and XRD to identify the structure
• Powder vs. monocrystal diffractograms:
  • powder/polycrystal diffractograms - finished, working (see examples below)
  • monocrystal diffractograms - under development (not fully implemented yet)
• If you use EDIFF in your research, please cite our recent paper:
  • Microscopy and Microanalysis 31, 2025, ozaf045.
    https://doi.org/10.1093/mam/ozaf045

Principle

Installation

• Prerequisite: Python with sci-modules: numpy, matplotlib, scipy, pandas.
• pip install scikit-image = 3rd party package for advanced image processing
• pip install pymatgen = 3rd package employed in crystallographic calculations
• pip install bground = our package, interactive background subtraction
• pip install ediff = EDIFF package itself (uses all packages above)

Quick start

• Worked example shows the EDIFF package in action.
• Help on GitHub with complete package documentation and additional examples.

Other resources

• PyPI repository - the stable version to install.
• GitHub repository - the current version under development.
• GitHub Pages - the more user-friendly version of GitHub website.

Versions of EDIFF

• Version 0.0 = the 1st draft, testing of {pxrd} module
• Version 0.1 = the 1st functional version with basic documentation
• Version 0.2 = important improvements of {center} module
• Version 0.3 = {calibration} module + various updates + better ediff template
• Version 0.4 = {center} module: better structure + better funcs + saving coords
• Version 0.5 = consolidation of code and documentation - all stable and working
• Version 0.6 = finalization of {center} module
• Version 0.7 = {gcryst} module: geometrical crystallography, zone axes …
• Version 0.8 = rewrite: {gcryst}, {pxrd ⇒ pcryst} + new: {mcryst}
• Version 0.9 = new: {bkg2d} + improved: {calibration} + better documentation
• Version 1.0 = complete processing of powder diffractograms
• Version 1.1 = TODO: improved and simplified interface for {pcryst}
• Version 2.0 = TODO: complete processing of powder + monocrystal diffractograms

Acknowledgement

The development was co-funded by TACR, program NCK, project TN02000020.