OctaDist package for PyPI.
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Updated
Jun 9, 2019 - Python
OctaDist package for PyPI.
Tutorials of OctaDist.
Rich and Suter diagrams with Python
Solubility and concentration database of common chemical substances.
Chemistry made a little bit more easier and fun to learn with "Chemistry With Java"
A powder XRD structure solution library for inorganic compounds that couples efficient symmetry-aware structure generation with density functional theory based atomic position relaxations.
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.
3D printable symmetry objects for teaching symmetry in inorganic chemistry courses
View PDB and MOL file's 3D structures
Band Gap Prediction for low-dimensional antimony(III) and bismuth(III) halides with 1D-anions.
Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters
Official website of OctaDist program.
A tool for calculating distortion parameters in coordination complexes.
This article provides information to allow users to determine the energy required or released when a metal coordinates with a ligand/organic molecule
Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
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 has been written to help chemists to run mechanistic studies in ORCA
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