unique.py

usage: unique.py [-h]
                 [-if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}]
                 [-t TOL] [-e [KCAL/MOL]] [-m] [-d DIRECTORY]
                 [input file [input file ...]]

determine which structures are unique

positional arguments:
  input file            a coordinate file

optional arguments:
  -h, --help            show this help message and exit
  -if {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}, --input-format {xyz,log,com,gjf,sd,sdf,mol,mol2,out,dat,fchk,crest,xtb,sqmout,47,31,qout}
                        file format of input - xyz is assumed if input is stdin
  -t TOL, --rmsd-tolerance TOL
                        RMSD tolerance for structures with the same chemical formula
                        to be considered unique
                        Default:0.15
  -e [KCAL/MOL], --energy-filter [KCAL/MOL]
                        only compare structures with similar energy
                        structures without an energy are always compared
                        Default: compare regardless of energy
  -m, --mirror          also mirror structures when comparing
  -d DIRECTORY, --directory DIRECTORY
                        put structures in specified directory
                        Default: don't output structures