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metadata

title: PyFock GUI
emoji: ⚛
colorFrom: red
colorTo: red
sdk: docker
app_port: 8501
tags:
  - streamlit
pinned: true
short_description: A web-based GUI application for running PyFock interactively
license: mit
thumbnail: >-
  https://cdn-uploads.huggingface.co/production/uploads/639e2fd4f87da5e2eb198210/PwAxx1kYEqaiV1Dd0XbAG.png

PyFock GUI - Interactive DFT Calculations in Your Browser

A modern, interactive web interface for PyFock - a pure Python DFT code with Numba JIT acceleration and performance matching C++ implementations.

Live Demo

Try PyFock GUI instantly without any installation:

Primary: https://pyfock.streamlit.app
Alternative: https://pyfock-gui.bragitoff.com
HuggingFace: https://manassharma07-pyfock-gui.hf.space/

Features

Computational Capabilities

Pure Python DFT calculations with performance matching C++ codes. Supports multiple XC functionals (LDA, PBE, BLYP, BP86) and flexible basis sets (STO-3G, 6-31G, cc-pVDZ, def2-SVP, def2-TZVP). Includes density fitting for efficiency and optional PySCF comparison for validation.

Visualization

Interactive 3D structure viewer with customizable styles. Real-time HOMO/LUMO visualization with adjustable isosurfaces. Electron density maps and exploration of any molecular orbital.

Input/Output

15+ example molecules included (water, benzene, acetone, pyrrole, THF). Custom XYZ input supported. Downloadable cube files for HOMO, LUMO, and density. Python script generation for reproducible calculations with detailed convergence logs.

Key Advantages

100% Pure Python including molecular integrals. Numba JIT acceleration for near-C++ performance. GPU support via CuPy. Near-quadratic scaling (~O(N²·⁰⁵)). High accuracy matching PySCF (<10⁻⁷ Ha). Cross-platform compatibility. Easy pip installation.

Quick Start

Option 1: Use Online (Recommended)

Simply visit any of the live demo URLs above - no installation required.

Option 2: Run Locally

Clone the repository:

git clone https://github.com/manassharma07/pyfock-gui.git
cd pyfock-gui

Install dependencies:

# Install LibXC (required by PyFock)
# For Python < 3.10:
sudo apt-get install libxc-dev     # Ubuntu/Debian
pip install pylibxc2

# For Python >= 3.10 (recommended):
conda install -c conda-forge pylibxc -y

# Install PyFock and dependencies
pip install pyfock streamlit py3Dmol pyscf ase pandas

# Optional: GPU support
pip install cupy-cuda12x   # adjust for your CUDA version

Run the app:

streamlit run app.py

The app will open in your browser at http://localhost:8501

Usage Guide

Basic Workflow

Select a molecule from 15+ examples or paste your own XYZ coordinates. Configure calculation parameters: basis set, XC functional, convergence criteria, and optionally enable PySCF comparison. Adjust visualization settings including cube file resolution, isovalue, and opacity. Run the calculation and monitor progress through status updates. Explore results including energy components, HOMO-LUMO gap, orbital energies, and interactive 3D visualizations. Download cube files and generated Python scripts.

Example Calculation

# The GUI generates ready-to-run Python scripts
# Example for water molecule with PBE/sto-3g

from pyfock import Basis, Mol, DFT, Utils

# Initialize molecule
mol = Mol(coordfile='water.xyz')
basis = Basis(mol, {'all': Basis.load(mol=mol, basis_name='sto-3g')})
auxbasis = Basis(mol, {'all': Basis.load(mol=mol, basis_name='def2-universal-jfit')})

# Run DFT
dftObj = DFT(mol, basis, auxbasis, xc=[101, 130])  # PBE
energy, dmat = dftObj.scf()

# Generate cube files
Utils.write_orbital_cube(mol, basis, dftObj.mo_coefficients[:, homo_idx], 'HOMO.cube')

Important Notes

JIT Compilation

PyFock uses Numba JIT compilation for acceleration. The first calculation will be slower as functions are compiled. Subsequent runs will be significantly faster - this is expected behavior and a key advantage of JIT compilation.

System Limits

Cloud version is limited to ~~120 basis functions due to computational constraints. Local version can handle much larger systems (~~10,000 basis functions). For large molecules, use smaller basis sets (sto-3g) or run locally.

Recommended Settings

Quick tests: sto-3g basis with small molecules (water, benzene). Production runs: 6-31G or def2-SVP basis. High accuracy: cc-pVDZ or def2-TZVP basis (use locally for large systems).

Example Molecules

The GUI includes 15+ pre-configured molecules:

Molecule	Atoms	Description
Water	3	Quick test system
Benzene	12	Aromatic ring
Acetone	10	Carbonyl group
Pyrrole	10	Heterocycle
THF	13	Cyclic ether
CO₂	3	Linear molecule
H₂O₂	4	Peroxide linkage

Performance Highlights

CPU Performance

Up to 2× faster than PySCF with strong scaling up to 32 cores. Near-quadratic scaling (~O(N²·⁰⁵)) with basis functions.

GPU Acceleration

Up to 14× speedup vs 4-core CPU. Single A100 GPU handles 4000+ basis functions. Consumer GPUs (RTX series) supported.

Technical Details

Supported Methods

Kohn-Sham density functional theory with density fitting (resolution of identity approximation) and DIIS-accelerated SCF convergence.

XC Functionals

LDA: SVWN5 (Slater + VWN5 correlation)
GGA: PBE, BLYP, BP86

Basis Sets

STO-3G, STO-6G, 3-21G, 4-31G, 6-31G, 6-31+G, 6-31++G, cc-pVDZ, def2-SVP, def2-TZVP

Technology Stack

Backend powered by PyFock for pure Python DFT calculations. Frontend built with Streamlit. Visualization using py3Dmol. Optional comparison with PySCF. Structure handling via ASE.

Documentation

PyFock Documentation: https://pyfock-docs.bragitoff.com
PyFock GitHub: https://github.com/manassharma07/PyFock
PyPI Package: https://pypi.org/project/pyfock/

Contributing

Contributions are welcome. Please submit a Pull Request or open an issue to discuss major changes.

Citation

If you use PyFock or PyFock GUI in your research, please cite:

@software{pyfock2024,
  author = {Sharma, Manas},
  title = {PyFock: Pure Python DFT with Numba Acceleration},
  year = {2024},
  url = {https://github.com/manassharma07/PyFock}
}

Paper coming soon on arXiv.

Author

Manas Sharma
Website: bragitoff.com
LinkedIn: manassharma07
Contact: Via GitHub issues

Support

If you find this project useful:

Star the PyFock repository
Star this PyFock GUI repository
Share with colleagues and students
Report bugs and request features

License

This project is licensed under the MIT License - see the LICENSE file for details.

Acknowledgments

Thanks to the PyFock development team, Streamlit community, PySCF developers, and all contributors and users.

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