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I am looking for a script (preferably in Python) that will suggest (hkl) indices based on distances in an electron diffraction pattern. The crystal structure is known,i.e. I have the CIF file and know the space group. This has already been done in Fortran, just wanted to know if it was out there in Python! I was able to find a FORTRAN version.

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  • $\begingroup$ +1 But I am curious about why you are looking for a python version if the fortran version works? $\endgroup$
    – S R Maiti
    Jun 17, 2021 at 10:27
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    $\begingroup$ Take a look at this package: https://github.com/Hekstra-Lab/reciprocalspaceship. $\endgroup$
    – Camps ♦
    Jun 18, 2021 at 0:04
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    $\begingroup$ @ShoubhikRMaiti To add further python code and integrate with new functionalities! $\endgroup$
    – Anya
    Jun 18, 2021 at 18:33
  • $\begingroup$ Anya, was the suggestion in the comment by Camps, useful at all? $\endgroup$
    – Nike Dattani
    Jun 21, 2021 at 19:36
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    $\begingroup$ @NikeDattani Thanks for checking back. Pointers to python libraries are helpful. Pointers to functions within the library would be even more helpful, with easy understanding of input/output. I believe the forum conversations will eventually become that specific and easy to search for new users of these libraries :) $\endgroup$
    – Anya
    Jun 22, 2021 at 21:00

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