- Source: OctaDist
OctaDist is computer software for crystallography and inorganic chemistry program. It is mainly used for computing distortion parameters of coordination complex such as spin crossover complex (SCO), magnetic metal complex and metal–organic framework (MOF).
The program is developed and maintained in an international collaboration between the members of the Computational Chemistry Research Unit at Thammasat University, the Functional Materials & Nanotechnology CoE at Walailak University and the Switchable Molecules and Materials group at University of Bordeaux.
OctaDist is written entirely in Python binding to Tkinter graphical user interface toolkit. It is available for Windows, macOS, and Linux. It is free and open-source software distributed under a GNU General Public License (GPL) 3.0.
Standard abilities
The following are the main features of the latest version of OctaDist:
Structural distortion analysis
Determination of regular and irregular distorted octahedral molecular geometry
Octahedral distortion parameters
Volume of the octahedron
Tilting distortion parameter for perovskite complex
Molecular graphics
3D modelling of complex
Display of the eight faces of octahedron
Atomic orthogonal projection and projection plane
Twisting triangular faces
Molecular superposition (Overlay)
Other utilities
Scripting language
Surface area of the faces of octahedron
Jahn–Teller distortion parameters
Root-mean-square deviation of atomic positions
Capabilities
Simple and flexible processes of use
Cross-platform for both 32-bit and 64-bit systems
Graphical user interface (GUI)
Command-line interface (CLI)
User-friendly interactive scripting code
User-adjustable program setting
On top of huge and complicated complexes
Support for several outputs of computational chemistry software, including Gaussian, Q-Chem, ORCA, and NWChem
See also
List of quantum chemistry and solid-state physics software
References
External links
OctaDist official website
OctaDist at Github repository
OctaDist PyPI package
OctaDist at IUCr software archive
