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14 votes
Accepted

Extract coordination sphere from crystal structure

Yes, there is! Pymatgen is ideally suited for this task. Specifically, I highly recommend the local environment module. Given a CIF, you can calculate the coordination environment around a given atom ...
Andrew Rosen's user avatar
  • 7,371
7 votes
Accepted

How are the simulated powder diffraction patterns calculated in CCDC Mercury?

Program's website has this question in FAQ, but it doesn't provide an answer, only refers to a standard textbook. The program doesn't use Debye's formula. This formula uses whole crystal (thousands or ...
marcin's user avatar
  • 1,800
4 votes

Extract coordination sphere from crystal structure

I don't think there is a predefined tool right away or at least I'm not aware of that, but this problem seems a pretty easy task to do with TCL in VMD (Visual Molecular Dynamics) software. Basically ...
Mithridates the Great's user avatar

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