[ase-users] Disordered structures (partial occupancies)

[Roger Mason]

Hello,

Evgeny Blokhin via ase-users <ase-users at listserv.fysik.dtu.dk> writes:

> are you aware of any ASE implementations for handling disordered structures?
> Partial site occupancies are very common (e.g. intermetallics), so I'm surprised not to find immediately anything relevant.
> Of course, one can use Pymatgen (e.g.
> https://github.com/materialsproject/pymatgen/blob/master/examples/Ordering%20Disordered%20Structures.ipynb),
> but I prefer ASE, as it is more lightweight.
> Thanks and have a nice weather,
> EB

Have you considered supercell?
https://jcheminf.springeropen.com/articles/10.1186/s13321-016-0129-3

Cheers,
Roger