inorganic-chemistry

There are 1 repository under inorganic-chemistry topic.

• jschrier / SynthGPT

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

  chemistryinorganic-chemistryinorganic-materialsinorganic-materials-synthesisllmmachine-learningpython3wolfram-language
  Language:Python 16

• OctaDist / OctaDist

  A tool for calculating distortion parameters in coordination complexes.

  chemistryinorganic-chemistrycrystallographycoordination-chemistryspin-crossoveroctahedral-distortionoctahedral-distortion-parametersoctahedronpython3tkinter-guioctahedral-distortion-analysisdistortioncomputational-chemistryhacktoberfesthacktoberfest2022python
  Language:Python 15

• patricklbell / chemical_visualizer

  View PDB and MOL file's 3D structures

  bioinformaticscheminformaticsgraphicsinorganic-chemistryorganic-chemistryvisualizationemscriptenwebassembly
  Language:C++ 6

• 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.

  computational-chemistrydftkabschkabsch-algorithmmoleculemoleculesoverlaysuperpositionxyz-filesxyz-readercoordinatesmolecule-viewermolecule-visualizationcoordination-chemistryinorganic-chemistry
  Language:Python 6

• petrusen / pomsimulator

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

  aqueouschemistrycomputational-chemistryinorganic-chemistryspeciationpolyoxometalates
  Language:Python 5

• chicolucio / solutions

  Solubility and concentration database of common chemical substances.

  solubilitychemistryphysical-chemistrydatabasesolutionsinorganic-chemistryquimica
  Language:Jupyter Notebook 3

• 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.

  3d-coordinatealigncomputational-chemistrycoordinatesdftmoleculesorcaorca-quantum-chemistryrotatetranslatexyzxyz-filesinorganic-chemistrycoordination-chemistrymoleculeorientationrotationrotation-matrixtranslationxyz-reader
  Language:Python 2

• 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.

  x-raycrystallographyxrddensity-functional-theorystructure-solutioncrystal-structureinorganic-chemistry
  Language:Jupyter Notebook 2

• geoffreyweal / ORCA_Mechanism_Procedure

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

  computational-chemistryinorganic-chemistryorcaorganic-chemistryorganic-mechanismsorca-quantum-chemistry
  Language:Shell 1

• OctaDist / OctaDist-PyPI

  OctaDist package for PyPI.

  inorganic-chemistrycrystallographycoordination-chemistryspin-crossoveroctahedral-distortionoctahedral-distortion-parametersoctahedronpython3tkinter-gui
  Language:Python 1

• weisscharlesj / 3DSymmetryObjects

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

  chemistrysymmetry3d-printinggroup-theoryinorganic-chemistryteaching-materials
  1

• Andrewww88-Bykov / BGprediction_1

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

  material-designmetal-halidesband-gapchemistryinorganic-chemistryinorganic-materialsinorganic-materials-synthesismashine-learningmaterial-sciencemlperovskiteperovskitesqsprsciencequantitative-structure-property-relationship
  Language:Jupyter Notebook 0
• OctaDist.github.io

  OctaDist / OctaDist.github.io

  Official website of OctaDist program.

  inorganic-chemistrycrystallographycoordination-chemistryspin-crossoveroctahedral-distortionoctahedral-distortion-parametersoctahedronpython3tkinter-gui
  0

• OctaDist / tutorials

  Tutorials of OctaDist.

  octadistoctahedral-distortionoctahedral-distortion-parametersoctahedral-distortion-analysisinorganic-chemistrycrystallographyspin-cr
  Language:Jupyter Notebook 0

• chicolucio / rich-suter-diagrams

  Rich and Suter diagrams with Python

  chemistryinorganic-chemistryquimicarich-suter
  Language:Jupyter Notebook

• 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

  computational-chemistryinorganic-chemistryorcaorca-quantum-chemistryorganic-chemistryorganic-mechanism
  Language:Shell

• java-developers-4 / ChemistryWithJava

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

  javastackorganic-chemistryinorganic-chemistry
  Language:Java