Octahedral Distortion Analysis in Spin-Crossover Materials

List of files with description Neutron_diffraction_cif_files.zip Contain all the temperature-dependent crystallographic data files. requirements.txt This file consists of the required Python packages to run the code. To install the packages, use the command below pip install -r requirements.txt Octahedral_distorsion_parameter_RMSD_Analysis_Code.ipynb Main Python notebook file. We present a Python-based workflow for quantitative analysis of octahedral distortion modes in Fe(II) spin-crossover materials using temperature-dependent crystallographic data. The implementation follows the Collet–Guionneau formalism and is consistent with the OctaDist methodology, enabling robust extraction of radial, angular, and trigonal distortion parameters from refined atomic coordinates . The code automatically identifies Fe/Zn–N₆ coordination environments and computes key structural descriptors, including the average metal–ligand bond length ⟨M–N⟩, bond-length distortion ζ, angular distortion Σ, trigonal angular distortion Θ, and coordination polyhedral volume Vₚ via convex-hull construction. Batch processing of CIF files allows systematic tracking of distortion pathways across spin transitions and chemical substitution. This tool is designed for neutron and X-ray diffraction studies of molecular spin-crossover systems and facilitates direct comparison of distortion mechanisms in undoped and chemically diluted lattices.