⚛️ Quantum Descriptor Toolkit (QDT)

A web-based Python application for calculating Conceptual Density Functional Theory (CDFT) descriptors directly from HOMO and LUMO energies.

The toolkit supports both electron volts (eV) and Hartree units, making it useful for researchers performing quantum chemical calculations using software such as Gaussian, ORCA, and other electronic structure packages.

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🌐 Live Demo

Application

https://quantum-descriptor-toolkit.streamlit.app/

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GitHub Repository

https://github.com/sania934/Quantum-Descriptor-Toolkit

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Features

• Calculate Conceptual DFT descriptors
• Supports HOMO/LUMO values in eV and Hartree
• Automatic unit conversion
• Batch calculations using CSV and Excel
• Interactive visualization
• Download calculated descriptors
• Scientific descriptor guide

Calculated Descriptors

The toolkit calculates:

• HOMO Energy
• LUMO Energy
• Energy Gap (Eg)
• Ionization Potential (IP)
• Electron Affinity (EA)
• Chemical Potential (μ)
• Electronegativity (χ)
• Global Hardness (η)
• Global Softness (S)
• Electrophilicity Index (ω)
• Maximum Charge Transfer (ΔNmax)
• Electron Accepting Power (ω⁺)
• Electron Donating Power (ω⁻)
• Net Electrophilicity (Δω)

Input

Example

Compound	HOMO	LUMO
D1	-4.25	-2.25
D2	-4.70	-2.59

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Packages Used

• Python
• Streamlit
• Pandas
• Plotly
• OpenPyXL

Installation

Clone the repository

git clone https://github.com/sania934/Quantum-Descriptor-Toolkit.git

Install packages

pip install -r requirements.txt

Run the application

streamlit run app.py

Scientific Background

The descriptors implemented in this application are based on Conceptual Density Functional Theory (CDFT) using Koopmans' approximation.

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Future Development

• Gaussian log parser
• ORCA output parser
• PDF report generation
• Additional quantum chemical descriptors
• Improved visualization

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Author

Sania Ismaeel

PhD Computational Chemistry

University of Agriculture Faisalabad

GitHub

https://github.com/sania934

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License

MIT License