Is there any pre defined method(function) to calculate distance and angle(s) between the site and its nearest neighboring atoms?
Secondly, how can I calculate valence electronic configuration of an element?
Thanks in advance.
Is there any pre defined method(function) to calculate distance and angle(s) between the site and its nearest neighboring atoms?
Secondly, how can I calculate valence electronic configuration of an element?
Thanks in advance.
Check out the local_env module of Pymatgen for determining nearest neighbors:
https://pymatgen.org/pymatgen.analysis.local_env.html
For your second question there is another module:
https://pymatgen.org/pymatgen.core.periodic_table.html