DiSCO: Dinuclear Spin-Crossover properties prediction scripts

This repository contains a set of Python codes to study the spin-crossover (SCO) properties of dinuclear systems, based on the theoretical framework described in the paper:

“Tuning the spin-crossover properties of [Fe₂] metal–organic cages”

The goal of these codes is twofold:

1. DiSCO-Exp-Comp
   Fit experimental magnetic susceptibility data to extract the thermodynamic parameters of the SCO transition using the Slichter–Drickamer model.

2. DiSCO-Comp-Exp
   Start from thermodynamic quantities obtained from DFT calculations and predict the experimental spectra (χT vs T plots, transition temperatures, etc.).

Together, these two approaches allow a full cycle: from experiment to theory and from computation to experiment.

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📑 Table of Contents

1. Requirements
2. Repository Structure
3. Usage
4. Help & Support

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⚙️ Requirements

• Python (≥ 3.11)
• Required modules:
  • numpy
  • plotly
  • scipy
  • os, sys

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📂 Repository Structure

• DiSCO/
  • DiSCO-Exp-Comp/ — Experimental → Computational approach
    • code
    • Modules/
    • input_files
    • output/
    • README.md
  • DiSCO-Comp-Exp/ — Computational → Experimental approach
    • code
    • Modules/
    • input_files
    • output/
    • README.md
  • README.md — Main project documentation

Each subfolder contains:

• Code for running the simulations.
• Input files with the required parameters or data.
• Examples to help you get started.
• A README explaining how to use that module.

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▶️ Usage

The two workflows require different inputs and provide different outputs:

🔹 DiSCO-Exp-Comp

• Input:

  • A file with experimental χT vs T data.
  • A parameters.dat file with initial guesses of the thermodynamic parameters (ΔH, ΔS, W, γ) as well as the theoretical maximum and minimum χT value.

• Output:

  • Optimized values of ΔH, ΔS, W, γ.
  • Plot of experimental vs fitted χT curves stored in /output/.

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🔹 DiSCO-Comp-Exp

• Input:

  • A parameters.dat file with general settings (Tini, Tfin, dT, print_txt).
  • An input.dat file with thermodynamic parameters (ΔH, ΔS, ΔH₁, ΔS₁, γ) for one or multiple systems.

• Output:

  • Transition temperatures (T_1/2, QS–SS, QQ–QS).
  • Classification of the transition (one-step or two-step).
  • Plots of χT vs T, molar fractions, and heat capacity saved in /output/.
  • Numerical results saved in .txt format if print_txt=1 in the input.

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🔄 Workflow Diagram

Explanation:

• If you have experimental χT vs T data, run DiSCO-Exp-Comp to extract thermodynamic parameters (ΔH, ΔS, W, γ).
• If you have DFT/computational thermodynamic parameters, provide them to DiSCO-Comp-Exp to predict experimental χT vs T curves and obtain transition temperatures.

flowchart LR
      A[Experimental χT vs T data] -->|fit with DiSCO-Exp-Comp|B[Extract thermodynamic parameters]
      C[DFT calculations] -->|use with DiSCO-Comp-Exp| D[Predict χT vs T curves<br/>Transition Temperatures]

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❓ Help & Support

⚠️ Disclaimer: These scripts were developed by a PhD student in training and may not be suited for general-purpose calculations.

For any doubts, questions or issues, feel free to contact me