rmsd_ipython
is a modified version of rmsd. rmsd_ipython.py
enables to use rmsd in Ipython notebook enviroments but with restricted fuctionalities.
Please refer to the rmsd for more details about rmsd.
from rmsd_ipython import get_rmsd
xyz1 = """6
Cl 0.000315113091 -4.851256508727 0.000000000000
Si 0.000008122666 -0.081479435428 0.000000000000
H -1.409996918298 -0.481349820968 0.000000000000
H 0.705178765477 -0.481189816756 -1.221101893621
H 0.705178765477 -0.481189816756 1.221101893621
Br -0.000147111879 2.196922164251 0.000000000000"""
xyz2 = """6
Cl 0.000308701706 -4.739114565961 0.000000000000
Si 0.000011888584 -0.119054586111 0.000000000000
H -1.411266251779 -0.514082066748 0.000000000000
H 0.705205731485 -0.514578303328 -1.222045485239
H 0.705205731485 -0.514578303328 1.222045485239
Br -0.000130084759 2.161823224660 0.000000000000"""
get_rmsd(xyz1, xyz2, rotation_method="quaternion", reorder_method="hungarian", ignore_hydrogen=False)