Unfold ECI to human readable interactions
ECIs are often difficult to interpret for us common folk. If it is possible to unfold the ECIs into something human readable I think that type of information would be super useful for understanding your cluster-expansion.
Human readable could mean something like
Orbit 1, order=1, radius=0:
Na , "eci" = 0.02 eV/atom
Cl , "eci" = 0.02 eV/atom
Orbit 2, order=2, radius=2.8:
Na - Na , "eci" = 0.25 eV/atom
Na - Cl , "eci" = -0.35 eV/atom
Cl - Cl , "eci" = 0.15 eV/atom
Orbit 2:
...
(data could be provided as DataFrame)
Edited by Paul Erhart