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8000 coordination-chemistry · GitHub Topics · GitHub

#

coordination-chemistry

Here are 11 public repositories matching this topic...

OctaDist / OctaDist

A tool for calculating distortion parameters in coordination complexes.

python chemistry python3 crystallography computational-chemistry distortion hacktoberfest octahedron tkinter-gui octahedral-distortion spin-crossover inorganic-chemistry octahedral-distortion-analysis coordination-chemistry octahedral-distortion-parameters hacktoberfest2022

Updated Apr 23, 2025
Python

PorphyStruct

JensKrumsieck / PorphyStruct

Structural Analysis of Porphyrinoids & Corrinoids

csharp chemistry simulation nsd oxyplot conformation conformational-analysis tu-braunschweig macrocycles-conformational-search xray-crystallography helix-toolkit coordination-chemistry porphyrinoids macrocycle corrinoids tetrapyrroles corrole porphystruct chemsharp

Updated Oct 21, 2025
C#

radi0sus / xyzalign

Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles. Translate atomic coordinates.

Updated Oct 20, 2024
Python

radi0sus / xyzoverlay

Python 3 script for overlaying or superimposing two or more molecules. The overlayed / superimposed molecules can be displayed and the modified coordinates can be saved as xyz files. Coloring by atom or molecule is possible.

dft overlay molecule computational-chemistry superposition molecules coordinates xyz-reader kabsch-algorithm xyz-files kabsch inorganic-chemistry coordination-chemistry molecule-visualization molecule-viewer

Updated May 3, 2024
Python

radi0sus / cshm-cc

Computes CShM (shape measures) and other geometric indices from crystallographic information files (CIFs), which may contain single or multiple entries, or from COD (Crystallography Open Database) entries.

cod chemistry coordination crystallography cif tau xyz o xyz-files coordination-chemistry tau4 tau5 geometry-index octahedricity cshm continuous-shape-measures crystallography-open-database

Updated Jul 8, 2025
Python

OctaDist / OctaDist-PyPI

OctaDist package for PyPI.

python3 crystallography octahedron tkinter-gui octahedral-distortion spin-crossover inorganic-chemistry coordination-chemistry octahedral-distortion-parameters

Updated Jun 9, 2019
Python

JensKrumsieck / porphystruct-scripts

This Repository contains my companion scripts to PorphyStruct. Feel free to use, steal some code or do whatever you like 😎

python chemistry crystallography nsd conformation conformational-analysis macrocycles-conformational-search coordination-chemistry macrocycles porphystruct

Updated Mar 14, 2024
Jupyter Notebook

radi0sus / tau-calc

Calculates the geometry indices tau_4, tau_5 and O and shape measures (CShM) from crystallographic information file (CIF)

chemistry coordination crystallography cif xyz xyz-files coordination-chemistry tau4 tau5 geometry-index octahedricity cshm continuous-shape-measures

Updated Mar 21, 2025
Python

Chung-Research-Group / open_metal_detector

database materials-informatics metal-organic-frameworks coordination-chemistry computational-materials-science open-metal-sites

Updated Jul 25, 2025
Python

OctaDist.github.io

OctaDist / OctaDist.github.io

Official website of OctaDist program.

python3 crystallography octahedron tkinter-gui octahedral-distortion spin-crossover inorganic-chemistry coordination-chemistry octahedral-distortion-parameters

Updated Mar 13, 2024

JensKrumsieck / TauXplore

Calculate τ (Tau) Values (Geometry Index) for 4- and 5-coordinate complexes.

csharp chemistry conformation tau conformational-analysis xray-crystallography helix-toolkit coordination-chemistry chemsharp

Updated Jan 31, 2022
C#

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