OctaDist: a tool for calculating distortion parameters in spin crossover and coordination complexes
Rangsiman Ketkaew, Yuthana Tantirungrotechai, Phimphaka Harding, Guillaume Chastanet, Philippe Guionneau, Mathieu Marchivie, David J. Harding
Abstract
OctaDist is an interactive and visual program for determination of structural distortion in octahedral coordination complexes such as spin crossover complexes, single-ion magnets, perovskites or metal-organic frameworks. OctaDist computes the octahedral distortion parameters initially designed in the context of the spin-crossover phenomenon and denoted ζ, Σ, and Θ from standard structural files. The program also provides additional tools for molecular analyses and visualization. It emphasizes performance, flexibility, ease of use, application programming interface (API) consistency, and clear documentation. The modules and classes in OctaDist can be easily customized to include new algorithms or analytical tools. OctaDist is cross-platform supported for modern operating systems and is available as open-source distributed under the GNU General Public License version 3.