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transition-temperature

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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 Apr 29, 2026
Python

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