Hi
Can anyone show me an example of optypes arg in CrystalNNFingerprint and corresponding citation? Thanks in advance!
It’s best if you just use
cnn = CrystalNNFingerprint.from_preset(“ops”)
That will initialize things automatically with all the different optypes. If you’re interested in customizing (I don’t really recommend this unless you have a specific reason to remove some optypes), you can look in the “from_preset” method of CrystalNNFingerprint to see what it’s doing to set up the different optypes.
As for the citation, we are actually working on submitting the papers for the CrystalNN neighbor finder as well as having a reference for all the different ops. For now, you could just use:
N.E.R. Zimmermann, M.K. Horton, A. Jain, M. Haranczyk, Assessing Local Structure Motifs Using Order Parameters for Motif Recognition, Interstitial Identification, and Diffusion Path Characterization, Front. Mater. 4 (2017) 1–13.
But I expect more relevant citations to be in place for the future.
Best,
Anubhav
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On Tuesday, October 30, 2018 at 7:05:05 PM UTC-7, Jason wrote:
Hi
Can anyone show me an example of optypes arg in CrystalNNFingerprint and corresponding citation? Thanks in advance!