inorganic-chemistry
There are 17 repositories under inorganic-chemistry topic.
jschrier/SynthGPT
Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
OctaDist/OctaDist
A tool for calculating distortion parameters in coordination complexes.
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.
patricklbell/chemical_visualizer
View PDB and MOL file's 3D structures
petrusen/pomsimulator
Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters
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.
chicolucio/solutions
Solubility and concentration database of common chemical substances.
geoffreyweal/ORCA_Mechanism_Procedure
This article has been written to help chemists to run mechanistic studies in ORCA
TRI-AMDD/CAMD-XRD
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/OctaDist-PyPI
OctaDist package for PyPI.
weisscharlesj/3DSymmetryObjects
3D printable symmetry objects for teaching symmetry in inorganic chemistry courses
Andrewww88-Bykov/BGprediction_1
Band Gap Prediction for low-dimensional antimony(III) and bismuth(III) halides with 1D-anions.
OctaDist/OctaDist.github.io
Official website of OctaDist program.
OctaDist/tutorials
Tutorials of OctaDist.
chicolucio/rich-suter-diagrams
Rich and Suter diagrams with Python
geoffreyweal/ORCA_Coalesce_Reactants_Procedure
This article provides information to allow users to determine the energy required or released when a metal coordinates with a ligand/organic molecule
java-developers-4/ChemistryWithJava
Chemistry made a little bit more easier and fun to learn with "Chemistry With Java"