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Surfacia Documentation
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Getting Started

  • Getting Started
    • Installation
    • Quick Start
    • Basic Concepts
  • User Guide
    • Workflows
    • SPES Candidate Prioritization
    • Best Practices
    • Troubleshooting
    • Advanced Usage

References

  • Command Reference
    • workflow
    • ml-analysis
    • shap-viz
    • utilities
      • Molecular Structure Drawing (mol-drawer)
      • Molecular Structure Viewer (mol-viewer)
      • Gaussian Rerun Utility (rerun-gaussian)
  • API Reference
    • Core API
    • Descriptors API
    • Machine Learning API
    • Visualization API
    • Utilities API
  • Molecular Descriptors Reference
    • Size and Shape Descriptors
    • Electronic Properties Descriptors
    • Surface Analysis Descriptors

Workflows

  • Tutorials
    • Basic Workflow Tutorial
    • Advanced Analysis Tutorial
    • Custom Descriptor Tutorial
    • Machine Learning Tutorial
  • Examples
    • Basic Molecules
    • Complex Systems
    • Machine Learning Examples
    • Custom Workflows
    • Mode3 Top-20 Remote Debug (Linux, No SLURM)
  • Integrations
    • Surfacia MCP Server
    • Surfacia MCP Server 从零启动手册

Project

  • Citation and References
  • Contributing to Surfacia
  • Changelog
  • License
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