Zmat.add_data(list_of_columns=None, inplace=False)

Adds a column with the requested data.

If you want to see for example the mass, the colormap used in

jmol and the block of the element, just use:

['mass', 'jmol_color', 'block']
The underlying pd.DataFrame can be accessed with

To see all available keys use

The data comes from the module `mendeleev
<>`_ written by Lukasz Mentel.

Please note that I added three columns to the mendeleev data:

['atomic_radius_cc', 'atomic_radius_gv', 'gv_color',
The atomic_radius_cc is used by default by this module
for determining bond lengths.
The three others are taken from the MOLCAS grid viewer written
by Valera Veryazov.
  • list_of_columns (str) – You can pass also just one value. E.g. 'mass' is equivalent to ['mass']. If list_of_columns is None all available data is returned.
  • inplace (bool) –

Return type: