The group writes and maintains a number of software programs for research purposes, including structural analysis, processing experimental results (e.g. diffraction) and data-driven materials discovery. Publically-available code is hosted on the University of Edinburgh GitLab server or GitHub (mostly for teaching materials). Specific packages are linked directly below.
Polyhedron Inscribing Ellipsoids for Analysing Coordination Environments (PIEFACE) is a Python package for fitting minimum-bounding ellipsoids to atomic coordination environments, as a way to summarise polyhedral distortions. The package can also be installed with a self-contained windows installer. In addition to ellipsoid-fitting tools, the package contains functions for visualising results, exporting values and processing multiple CIF files at once (in parallel).
If you use PIEFACE, please cite the following publication:
J. Cumby and J.P. Attfield, Ellipsoidal Analysis of Coordination Polyhedra, Nature Communications, 8, 2017, 14235. DOI: 10.1038/ncomms14235