Check if two arbitrary points are "equivalent" in pymatgen

#1

Dear all:
How to check if two arbitrary points are equivalent in pymatgen ? For example,
in a simple cubic cell, the two fractional coords [0.1, 0.1, 0.1], [0.9, 0.9, 0.9] could be regared as
equivalent: they have the same properties, in terms of charge density and chemical surroundings.
In the symmetry module of pymatgen, equivalent sites could be obtained, however I
could not find the method to determine if two points are equivalent. Could anyone help ?

#2

Hi @Adams_ke,

Welcome to the forum! You may want to check out pymatgen’s “SpaceGroupAnalyzer” and the get_symmetrized_structure method, this can give a list of equivalent sites in your material.

Hope this helps!

Matt

#3

Thank you! But this method tells whether two sites are equivalent, not two arbitrary points. I am thinking about adding pesudo atoms in the Structure, and using this method to decide whether they are equivalent.

#4

Yes, I should clarify, but that was what I was suggesting. You need to provide the points in some manner to be able to ask if they’re equivalent, note that pymatgen does have a “DummySpecie” class if you wanted to avoid adding arbitrary atoms.

#5

Thank you very much ! I will check the “DummySpecie” class