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spin-crossover

Here are 5 public repositories matching this topic...

OctaDist / OctaDist

A tool for calculating distortion parameters in coordination complexes.

python chemistry python3 crystallography computational-chemistry distortion hacktoberfest octahedron tkinter-gui octahedral-distortion spin-crossover inorganic-chemistry octahedral-distortion-analysis coordination-chemistry octahedral-distortion-parameters hacktoberfest2022

Updated Apr 5, 2024
Python

OctaDist / OctaDist-PyPI

OctaDist package for PyPI.

python3 crystallography octahedron tkinter-gui octahedral-distortion spin-crossover inorganic-chemistry coordination-chemistry octahedral-distortion-parameters

Updated Jun 9, 2019
Python

yachzh / beyondLDA2

A Python module for conducting DFT and G0W0 computations on spin-crossover molecules and solids using GPAW and ASE

dft global-optimization spin-crossover gw-calculations quasiparticle

Updated Aug 3, 2024
Python

byeCl0ud / MCSCO-ising

Small program for spin crossover simulation in Ising model aproximation utlizing Monte Carlo method

chemistry monte-carlo computational-chemistry monte-carlo-simulation spin-crossover

Updated Jul 6, 2022
Fortran

OctaDist.github.io

OctaDist / OctaDist.github.io

Official website of OctaDist program.

python3 crystallography octahedron tkinter-gui octahedral-distortion spin-crossover inorganic-chemistry coordination-chemistry octahedral-distortion-parameters

Updated Mar 13, 2024

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