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spin-crossover

Here are 8 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 16, 2026
Python

amalbavera / pySCO

Python interface to compute thermodynamic analyses of spin crossover in molecules and solid state materials

vasp density-functional-theory nwchem gaussian thermodynamics quantum-chemistry materials-science electronic-structure-calculations pyscf orca-quantum-chemistry spin-crossover magnetic-susceptibility regular-solution-model transition-temperature

Updated May 14, 2026
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 / 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

ArnauGarciaDuran / DiSCO

Python scripts to analyze dinuclear SCO systems using the Slichter–Drickamer model.

dft spin-crossover magnetic-susceptibility

Updated Nov 27, 2025
HTML

amalbavera / SCOcopilot

Spin-Crossover copilot for J. Chem. Theory Comput. 21, 3913-3921 (2025)

artificial-intelligence density-functional-theory high-throughput electronic-structure-calculations spin-crossover equivariant-graph-neural-network

Updated May 5, 2025
Python

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

yachzh / beyondLDA2

DFT+U and beyond for molecular magnetism — spin-crossover energies, gaps (KS/GLLBSC/G0W0), optical spectra (BSE/RPA), geometry optimization, and phonons with GPAW+ASE.

dft global-optimization spin-crossover gw-calculations quasiparticle

Updated Sep 20, 2026
Python

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