symmol

SYMMOL is a program to find the maximum symmetry group in an atom cluster, given a prefixed tolerance. (Summary from the program web page.)

The official web page ishere.

Typical usage

0) activate symmol module
   $ module add symmol

1) convert input coordinates to symmol input file

   $ xyz2symmol < input.xyz > input.sin

(input.xyz can contain only one structure)

2) tune limits for symmetry determination in input.sin (second line)

3) run symmol

   $ symmol < input.sin

4) results are printed to the standard output, extended output is in symmol.out file

5) extract symmetrized coordinates

   $ symmol2xyz < symmol.out > output_symmetrized.xyz