Ecosyste.ms: Repos
An open API service providing repository metadata for many open source software ecosystems.
GitHub topics: inorganic-chemistry
geoffreyweal/ORCA_Mechanism_Procedure
This article has been written to help chemists to run mechanistic studies in ORCA
Language: Shell - Size: 90.4 MB - Last synced: 12 days ago - Pushed: 12 days ago - Stars: 1 - Forks: 0
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.
Language: Python - Size: 8.18 MB - Last synced: 27 days ago - Pushed: 27 days ago - Stars: 6 - Forks: 0
chicolucio/solutions
Solubility and concentration database of common chemical substances.
Language: Jupyter Notebook - Size: 1.86 MB - Last synced: 30 days ago - Pushed: over 4 years ago - Stars: 3 - Forks: 2
chicolucio/rich-suter-diagrams
Rich and Suter diagrams with Python
Language: Jupyter Notebook - Size: 1.05 MB - Last synced: 30 days ago - Pushed: over 4 years ago - Stars: 0 - Forks: 0
jschrier/SynthGPT
Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
Language: Python - Size: 31.6 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 15 - Forks: 0
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
Language: Shell - Size: 20.6 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 0 - Forks: 0
geoffreyweal/ORCA_NEB_Procedure
This article provides information to scientists for how to run Nudge Elastic Band (NEB) calculations in ORCA
Language: Shell - Size: 36.9 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 0 - Forks: 0
petrusen/pomsimulator
Chemistry toolkit for simulating the aqueous speciation of metal-oxo clusters
Language: Python - Size: 9.63 MB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 2 - Forks: 0
OctaDist/OctaDist
A tool for calculating distortion parameters in coordination complexes.
Language: Python - Size: 5.35 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 15 - Forks: 3
OctaDist/OctaDist.github.io
Official website of OctaDist program.
Size: 2.87 MB - Last synced: about 1 year ago - Pushed: about 1 year ago - Stars: 0 - Forks: 1
patricklbell/chemical_visualizer
View PDB and MOL file's 3D structures
Language: C++ - Size: 114 MB - Last synced: about 1 year ago - Pushed: about 1 year ago - Stars: 5 - Forks: 2
OctaDist/OctaDist-PyPI
OctaDist package for PyPI.
Language: Python - Size: 236 KB - Last synced: about 1 year ago - Pushed: almost 5 years ago - Stars: 1 - Forks: 0
weisscharlesj/3DSymmetryObjects
3D printable symmetry objects for teaching symmetry in inorganic chemistry courses
Size: 8.84 MB - Last synced: about 1 year ago - Pushed: over 1 year ago - Stars: 0 - Forks: 0
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.
Language: Python - Size: 9.96 MB - Last synced: about 1 year ago - Pushed: almost 2 years ago - Stars: 0 - Forks: 0
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.
Language: Jupyter Notebook - Size: 436 KB - Last synced: 4 months ago - Pushed: about 2 years ago - Stars: 1 - Forks: 0
urban233/Practice-Problems
Practice-Problems is an Anki deck for studying molecular biology and is for personal use only. It contains practice questions from the modules: genetics, inorganic chemistry, and biochemistry.
Size: 12.4 MB - Last synced: 6 months ago - Pushed: over 2 years ago - Stars: 0 - Forks: 0
OctaDist/tutorials
Tutorials of OctaDist.
Language: Jupyter Notebook - Size: 22.5 KB - Last synced: about 1 year ago - Pushed: over 4 years ago - Stars: 0 - Forks: 0