Thermodynamic Analysis of Spin Crossover in Molecules and Solid State Materials with pySCO

The study of spin-crossover phenomena in metal complexes is of significant importance in chemistry and materials science, with implications for both theoretical advancements and practical applications. Commonly, the analysis of electronic structure outputs in this domain involves labor-intensive ad hoc scripting that lacks standardization and transferability. The pySCO library here is presented to overcome these challenges. It is designed to automate and simplify thermodynamic analyses for this family of metal complexes, offering seamless integration with popular electronic structure codes. This work features a detailed case study on an Fe(II) metal complex to highlight the robust capabilities offered by the library and provide insights into the spin transition regimes for this material.