OctaDist Docs

OctaDist: A tool for computing the distortion parameters in coordination complexes.

OctaDist (Octahedral Distortion calculator) is an inorganic chemistry and crystallography program for computing the distortion parameters, such as distance and angle distortions, in coordination complexes. For example, they are used for tracking structural change of the spin-crossover complex when the electronics spin-state changes from low-spin to high-spin, and vice versa. OctaDist can also be used to study other kind of the metal complex such as perovskite and metal-organic framework (MOF).

Program Status

OctaDist is maintained on Github version control system. All versions has been continuously tested using Travis CI. Currently, OctaDist project has two branches: Master (stable) and nightly-build (dev).

Branch Version Status
Master 3.0.0 Active
Nightly-build 3.1.0 Active


OctaDist is open-source computer software and freely distributed under The GNU General Public License v3.0.


This documentation is generated be both user and reference code manuals. For more details, please go to the development page.


Please cite this project when you use OctaDist for scientific publication.

Ketkaew, R.; Tantirungrotechai, Y.; Harding, P.; Chastanet, G.; Guionneau, P.; Marchivie, M.; Harding, D. J.
OctaDist: A Tool for Calculating Distortion Parameters in Spin Crossover and Coordination Complexes.
Dalton Trans., 2021,50, 1086-1096. https://doi.org/10.1039/D0DT03988H


   doi = {10.1039/d0dt03988h},
   url = {https://doi.org/10.1039/d0dt03988h},
   year = {2021},
   publisher = {Royal Society of Chemistry ({RSC})},
   volume = {50},
   number = {3},
   pages = {1086--1096},
   author = {Rangsiman Ketkaew and Yuthana Tantirungrotechai and Phimphaka Harding and Guillaume Chastanet and Philippe Guionneau and Mathieu Marchivie and David J. Harding},
   title = {OctaDist: a tool for calculating distortion parameters in spin crossover and coordination complexes},
   journal = {Dalton Transactions}

Bug report

For reporting a bug in OctaDist, please submit issues on OctaDist Github issues page. We appreciate all help and contribution in getting program development.