10000 GitHub - elscan/CifMatch: Given a list of reflections from your PXRD scan and the wavelength, find the CIF file that most closely matches your diffraction profile
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Given a list of reflections from your PXRD scan and the wavelength, find the CIF file that most closely matches your diffraction profile

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CifMatch

Given a list of reflections from your PXRD scan and the wavelength, find the CIF file that most closely matches your diffraction profile

There should just be one file, _FindBestMatchToReflectionList.py
The instructions are written in _FindBestMatchToReflectionList.py and are copied below

#----- Instructions -----#
# Above is a list, tThets
# For your diffraction pattern, enter into tThets a list of 2-theta values, in degrees, where there are reflections
# Above is a variable, wavelength
# change wavelength to the wavelength your experiment was done at
# Put this file into a folder with all the .cif files that you want to search through
# Run the file from the anaconda prompt/command prompt/terminal (it is assumed the user knows how to do this)
# A file, 2ThetaHits.csv should appear in the folder with all the .cif files that you want to search through
# Have a look at 2ThetaHits.csv

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Given a list of reflections from your PXRD scan and the wavelength, find the CIF file that most closely matches your diffraction profile

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