PIEFACE - Fitting Distorted Coordination PolyhedraΒΆ

PIEFACE is a Python program to fit distortions in atomic coordination polyhedra.

PIEFACE is designed to be easy to use, versatile and easily extendable. The MBE ellipsoid method used to fit polyhedra is very general, and can be applied to a wide range of coordination problems. Full details of the method, and a few interesting examples can be seen in the original research publication:

James Cumby & J. Paul Attfield, Ellipsoidal Analysis of Coordination Polyhedra, Nature Communications 14235 (2017).

To get started with PIEFACE, have a look at the Introduction and Tutorials. Further documentation can be found below.

Indices and tablesΒΆ