Skip to main content

OctaDist: A tool for calculating distortion parameters in molecule.

Project description

Python version PyPI-Server Python Wheel Code size Repo size License

Github Download All releases Github Download Latest version Platform


Octahedral distortion calculator: A tool for calculating distortion parameters in coordination complexes.


Register for OctaDist

To get notified when we release new version of OctaDist, please register at

Standard abilities

OctaDist is computer software for inorganic chemistry and crystallography program. OctaDist can be used for studying the structural distortion in coordination complexes. With the abilities of OctaDist, you can:

  • analyze the structure and conformation of coordination complexes.
  • compute the octahedral distortion parameters.
  • explore tilting distortion in perovskite and metal-organic framework.
  • display 3D molecule for graphical analysis.
  • implement OctaDist's module into your or other program.
  • access the program core directly via an interactive scripting language.

Development and Release

OctaDist is written entirely in Python 3 binding to Tkinter GUI toolkit. It is cross-platform program which can work on multiple operating systems. The stable version and development build of OctaDist are released at here. A standalone executable for graphical user interface (GUI) and source code for command line interface (CLI) are available for as follows:

Platform Description Status
Windows windows Travis-CI Test
Linux latest-release Travis-CI Test
macOS latest-release Travis-CI Test
PyPI library PyPI-Server Travis-CI Test
Anaconda cloud Conda-Server Travis-CI Test
Nightly build Development build Travis-CI Test


  1. master
  2. nightly-build

Git Clone

git clone
git checkout nightly-build
git pull origin nightly-build


User manual :

Reference manual :

Version Status Docs
Stable Doc-Latest-Badge HTML / PDF / Epub
Dev Build Doc-Nightly-Badge HTML / PDF / Epub

Download and Install

For Windows users, we strongly suggest a standalone executable:

Click Here to Download OctaDist-3.0.0-Win-x86-64.exe

For Linux or macOS users and already have Python 3 installed on the system, the easiest way to install OctaDist is to use pip.

pip install octadist

or use conda for those who have Anaconda:

conda install -c rangsiman octadist

Starting OctaDist

Graphical User Interface (GUI)

To start GUI program:


Screenshots of program:

OctaDist GUI XYZ coordinates Computed distortion parameters

Command Line Interface (CLI)

To start program command line:


To calculate distortion parameters:

octadist_cli --inp

To calculate distortion parameters and show formatted output:

octadist_cli --inp --out

Supporting input format

Running the tests

Example 1: OctaDist as a package

import octadist as oc

# Prepare list of atomic coordinates of octahedral structure:

atom = ['Fe', 'O', 'O', 'N', 'N', 'N', 'N']

coord = [[2.298354000, 5.161785000, 7.971898000],  # <- Metal atom
         [1.885657000, 4.804777000, 6.183726000],
         [1.747515000, 6.960963000, 7.932784000],
         [4.094380000, 5.807257000, 7.588689000],
         [0.539005000, 4.482809000, 8.460004000],
         [2.812425000, 3.266553000, 8.131637000],
         [2.886404000, 5.392925000, 9.848966000]]

dist = oc.CalcDistortion(coord)
zeta = dist.zeta             # 0.228072561
delta =           # 0.000476251
sigma = dist.sigma           # 47.92652837
theta = dist.theta           # 122.6889727

Example 2: Display 3D structure of molecule

import octadist as oc

file = r"../example-input/"

atom_full, coord_full =

my_plot = oc.draw.DrawComplex(atom=atom_full, coord=coord_full)

# Figure will be saved as Complex_saved_by_OctaDist.png by default.


Other example scripts and octahedral complexes are available at example-py and example-input, respectively.


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.


  doi = {10.1039/d0dt03988h},
  url = {},
  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

If you found issues in OctaDist, please report it to us at here.

Project team

Project details

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

octadist-3.0.0.tar.gz (66.1 kB view hashes)

Uploaded source

Built Distribution

octadist-3.0.0-py3-none-any.whl (87.5 kB view hashes)

Uploaded py3

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page