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

A tool for calculating distortion parameters in coordination complexes.

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

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.

View PDB and MOL file's 3D structures

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

Solubility and concentration database of common chemical substances.

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

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

OctaDist package for PyPI.

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

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

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

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

Tutorials of OctaDist.

Official website of OctaDist program.

Rich and Suter diagrams with Python