Overview
********

The ChemicalSystem class serves as a versatile representation of a
chemical system. It is designed to handle various types of chemical
structures, such as molecules, surfaces, or crystals.

Tip:

  For more copy-pasteable examples that build and modify systems, see
  Python Examples.

See the "ChemicalSystem" API docs for a complete overview.

Here is how you can initialize a ChemicalSystem object using a System
Block string:

   from scm.base import ChemicalSystem

   # Initialize a Chemical System from a 'System Block' string
   mol = ChemicalSystem(
   """
   System
        Atoms
             O 0.0 0.0 0.0
             H 1.0 0.0 0.0
             H 0.0 1.0 0.0
        End
   End
   """)

   # Guess the bonds in the molecule based on the atomic coordinates
   mol.guess_bonds()

   # Translate the molecule so that the origin coincides with its center of mass
   mol.translate(-mol.center_of_mass())

   # Print the molecule in 'System Block' format
   print(mol)
