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.

Recommender system database for finding unknown inorganic compounds

Code and Data for "Large Language Models for Inorganic Synthesis Prediction"

Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters

This article has been written to help chemists to run mechanistic studies in ORCA

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.

This article provides information to allow users to determine the energy required or released when a metal coordinates with a ligand/organic molecule

A tool for calculating distortion parameters in coordination complexes.

Official website of OctaDist program.

Band Gap Prediction for low-dimensional antimony(III) and bismuth(III) halides with 1D-anions.

View PDB and MOL file's 3D structures

3D printable symmetry objects for teaching symmetry in inorganic chemistry courses

A powder XRD structure solution library for inorganic compounds that couples efficient symmetry-aware structure generation with density functional theory based atomic position relaxations.

Chemistry made a little bit more easier and fun to learn with "Chemistry With Java"

Solubility and concentration database of common chemical substances.

Rich and Suter diagrams with Python

Tutorials of OctaDist.

OctaDist package for PyPI.