inorganic-chemistry
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Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
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Sep 4, 2024 - Python
A tool for calculating distortion parameters in coordination complexes.
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Apr 23, 2025 - Python
Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters
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May 8, 2025 - Python
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.
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May 3, 2024 - Python
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.
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Oct 20, 2024 - Python
View PDB and MOL file's 3D structures
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Jun 4, 2025 - C++
This article has been written to help chemists to run mechanistic studies in ORCA
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May 19, 2024 - Shell
Recommender system database for finding unknown inorganic compounds
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Oct 2, 2024 - Python
Solubility and concentration database of common chemical substances.
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Feb 13, 2020 - Jupyter Notebook
A powder XRD structure solution library for inorganic compounds that couples efficient symmetry-aware structure generation with density functional theory based atomic position relaxations.
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Mar 9, 2022 - Jupyter Notebook
OctaDist package for PyPI.
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Jun 9, 2019 - Python
3D printable symmetry objects for teaching symmetry in inorganic chemistry courses
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Jan 27, 2023
All the books I collected during my Class 11 and 12 studies
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Oct 15, 2024
This article provides information to allow users to determine the energy required or released when a metal coordinates with a ligand/organic molecule
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Mar 22, 2024 - Shell
Tutorials of OctaDist.
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Oct 3, 2019 - Jupyter Notebook
Band Gap Prediction for low-dimensional antimony(III) and bismuth(III) halides with 1D-anions.
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Jun 18, 2023 - Jupyter Notebook
Chemistry made a little bit more easier and fun to learn with "Chemistry With Java"
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Apr 10, 2021 - Java
Code repository mainly oriented to manage the back-end
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Jul 9, 2025 - Python
Official website of OctaDist program.
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Mar 13, 2024
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