Citation and References

How to Cite Surfacia

If you use Surfacia in your research, please cite the following:

Software Citation

@software{surfacia2024,
  title={Surfacia: Surface Atomic Chemical Interaction Analyzer},
  author={Su, Yuming},
  version={3.0.1},
  year={2024},
  url={https://github.com/sym823808458/Surfacia},
  note={accessed December 2024}
}

Text Citation

Su, Y. Surfacia: Surface Atomic Chemical Interaction Analyzer, Version 3.0.1, https://github.com/sym823808458/Surfacia (accessed December 2024).

Developer Information

Primary Developer

Dr. Yuming Su is the primary developer of Surfacia: Surface Atomic Chemical Interaction Analyzer. Dr. Su completed his Ph.D. in 2024 from the College of Chemistry and Chemical Engineering at Xiamen University.

Research Focus

  • Molecular surface analysis and characterization

  • Quantum mechanical property calculations

  • Machine learning applications in chemistry

  • Interpretable AI for molecular systems

Contact Information

Development Team

For technical questions, bug reports, or feature requests:

Academic Collaboration

For academic collaborations or research inquiries:

  • Institution: College of Chemistry and Chemical Engineering, Xiamen University

  • Research Group: Computational Chemistry and Materials Science

Contributing

We welcome contributions to Surfacia! Please see our Contributing to Surfacia guide for details on:

  • Code contributions

  • Documentation improvements

  • Bug reports and feature requests

  • Community guidelines

Acknowledgments

Funding and Support

  • Xiamen University

  • College of Chemistry and Chemical Engineering

  • Computational resources and infrastructure support

Open Source Community

Surfacia builds upon many excellent open-source projects:

  • NumPy & SciPy: Numerical computing foundation

  • Scikit-learn: Machine learning algorithms

  • SHAP: Model interpretability

  • Matplotlib & Plotly: Visualization capabilities

  • Sphinx: Documentation framework

Beta Testers and Contributors

Special thanks to the early adopters and beta testers who provided valuable feedback during development.

License

Surfacia is released under the MIT License. See License for full details.

Version History

Version 3.0.1 (Current)

  • Complete CLI interface with workflow management

  • Interactive SHAP visualization dashboard

  • Enhanced machine learning analysis pipeline

  • Comprehensive documentation framework

Version 2.x

  • Core molecular surface analysis functionality

  • Basic descriptor calculations

  • Jupyter notebook integration

Version 1.x

  • Initial release

  • Fundamental surface analysis tools

Future Development

Planned Features

  • Enhanced parallel processing capabilities

  • Additional machine learning algorithms

  • Extended visualization options

  • Cloud computing integration

Community Involvement

  • User feedback integration

  • Feature request prioritization

  • Collaborative development opportunities

  • Educational resource development

Support

Getting Help

  1. Documentation: Start with our comprehensive documentation

  2. Examples: Check the examples section for common use cases

  3. GitHub Issues: Report bugs or request features

  4. Community: Join discussions and share experiences

Reporting Issues

When reporting issues, please include:

  • Surfacia version number

  • Operating system and Python version

  • Complete error messages

  • Minimal example to reproduce the issue

  • Expected vs. actual behavior

Thank you for using Surfacia and contributing to the computational chemistry community!