> I've published some code dealing with point group symmetry of molecules, and
> was wondering if this would be of any interest (MIT lic).
> https://github.com/mcodev31/libmsym <https://github.com/mcodev31/libmsym>
Oh, most definitely. I've had this on my wish list for a while - particularly
the "symmetrize" part. Does it have variable tolerances to deal with, say a C60
that's low symmetry, but close to D2d or Ih?
I haven't had time to go fully through the code, but the other concern I have
is where similar libraries get confused if they find some but not all symmetry
elements and then the molecule doesn't fulfill any known point group. Is there
code to "fall back to a known subgroup"?
Thanks - this should be great!
-Geoff
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