Update README.md

README.md

@@ -1,6 +1,6 @@
 ---
-title: MLIP Playground
-emoji: 🚀
+title: PyFock GUI
+emoji: ⚛
 colorFrom: red
 colorTo: red
 sdk: docker
@@ -8,15 +8,212 @@ app_port: 8501
 tags:
 - streamlit
 pinned: true
-short_description: Run, test and compare >17 state-of-the-art universal MLIIPs
+short_description: A web-based GUI application for running PyFock interactively 
 license: mit
 thumbnail: >-
-  https://cdn-uploads.huggingface.co/production/uploads/639e2fd4f87da5e2eb198210/mdRlmwr2xBNrRVf-uj8Sa.png
+  https://cdn-uploads.huggingface.co/production/uploads/639e2fd4f87da5e2eb198210/PwAxx1kYEqaiV1Dd0XbAG.png
 ---
 
-# Welcome to Streamlit!
+# PyFock GUI - Interactive DFT Calculations in Your Browser
 
-Edit `/src/streamlit_app.py` to customize this app to your heart's desire. :heart:
+[![Streamlit App](https://static.streamlit.io/badges/streamlit_badge_black_white.svg)](https://pyfock.streamlit.app)
+[![Python](https://img.shields.io/badge/Python-3.8%2B-blue.svg)](https://www.python.org/)
+[![License](https://img.shields.io/badge/License-MIT-green.svg)](LICENSE)
+[![PyFock](https://img.shields.io/badge/PyFock-Latest-orange.svg)](https://github.com/manassharma07/PyFock)
 
-If you have any questions, checkout our [documentation](https://docs.streamlit.io) and [community
-forums](https://discuss.streamlit.io).
+A modern, interactive web interface for [PyFock](https://github.com/manassharma07/PyFock) - a pure Python DFT code with Numba JIT acceleration and performance matching C++ implementations.
+
+![PyFock GUI Banner](https://raw.githubusercontent.com/manassharma07/PyFock/main/logo_crysx_pyfock.png)
+
+## Live Demo
+
+Try PyFock GUI instantly without any installation:
+
+- Primary: [https://pyfock.streamlit.app](https://pyfock.streamlit.app)
+- Alternative: [https://pyfock-gui.bragitoff.com](https://pyfock-gui.bragitoff.com)
+- HuggingFace: [https://manassharma07-pyfock-gui.hf.space/](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:
+```bash
+git clone https://github.com/manassharma07/pyfock-gui.git
+cd pyfock-gui
+```
+
+Install dependencies:
+```bash
+# 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:
+```bash
+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
+
+```python
+# 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](https://github.com/manassharma07/PyFock) for pure Python DFT calculations. Frontend built with [Streamlit](https://streamlit.io/). Visualization using [py3Dmol](https://3dmol.csb.pitt.edu/). Optional comparison with [PySCF](https://pyscf.org/). Structure handling via [ASE](https://wiki.fysik.dtu.dk/ase/).
+
+## Documentation
+
+PyFock Documentation: [https://pyfock-docs.bragitoff.com](https://pyfock-docs.bragitoff.com)  
+PyFock GitHub: [https://github.com/manassharma07/PyFock](https://github.com/manassharma07/PyFock)  
+PyPI Package: [https://pypi.org/project/pyfock/](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:
+
+```bibtex
+@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](https://bragitoff.com)  
+LinkedIn: [manassharma07](https://www.linkedin.com/in/manassharma07)  
+Contact: Via GitHub issues
+
+## Support
+
+If you find this project useful:
+- Star the [PyFock](https://github.com/manassharma07/PyFock) repository
+- Star this [PyFock GUI](https://github.com/manassharma07/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](LICENSE) file for details.
+
+## Acknowledgments
+
+Thanks to the PyFock development team, Streamlit community, PySCF developers, and all contributors and users.
+
+---
+
+
+
+**Made with care by PhysWhiz**
+
+*Pure Python • Numba JIT • GPU Ready*
+
+[Try Now](https://pyfock.streamlit.app) | [Documentation](https://pyfock-docs.bragitoff.com) | [Issues](https://github.com/manassharma07/pyfock-gui/issues)