This is an interactive software done in jupyter notebook for user-ease. It will plot a single chosen experimental x-ray diffraction (.xy) file and allow you to compare it against proposed structures (.cif - can be acquired from PCD or any other crystal structure database).
The current README.md serves as a tutorial and documentation - last update February 15, 2025
The steps to visualize your data are as follows:
- Acquire and place your desired .cif files into the same folder and copy the path (ie. /Users/emiljaffal/Desktop/[Folder_containing_.cifs]).
- Acquire and place your experimental .xy file wherever you'd like and copy the exact path (ie. /Users/emiljaffal/Desktop/[Folder_containing_.cifs]/[Filename].xy). It's best to keep it in the same folder as the .cif files for bookkeeping purposes.
- Select run in the notebook cell.
- Input the full path to the folder with your .cif files (ie. /Users/emiljaffal/Desktop/[Folder_containing_.cifs]).
- Input the full path to your .xy file (ie. /Users/emiljaffal/Desktop/[Folder_containing_.cifs]/[Filename].xy).
- Select the wavelength your experimental data was acquired with (standard is CuKa, so to select another wavelength simply select y when the prompt comes up and choose whichever).
- A blank plot displays, select Update and your plot will display Note that you can save your plot, adjust the scale, display/hide certain .cifs, etc.
$ git clone https://github.com/OliynykLab/XRD-Matcher
$ pip install -r requirements.txt- Emil Jaffal
- Riya Upadhyay
- Alex Vtorov
- Anton Oliynyk
- If you have any issues or questions, please feel free to reach out or leave an issue.