.. Generated by tools/update_cli_reference.py; do not edit.

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   surfacia

   Surfacia - Surface Atomic Chemical Interaction Analyzer

   positional arguments:
     commands: smi2xyz, xtb-opt, xyz2gaussian, run-gaussian, multiwfn, extract-features, ml-analysis, shap-viz, workflow, mol-draw, mol-info, rerun-gaussian

   options:
     -h, --help
       show this help message and exit

   🧪 SURFACIA COMMAND OVERVIEW:

   MAIN WORKFLOW:
     workflow          Complete end-to-end analysis pipeline

   INDIVIDUAL STEPS:
     smi2xyz           Convert SMILES to XYZ coordinates
     xtb-opt           XTB geometry optimization
     xyz2gaussian      Generate Gaussian input files
     run-gaussian      Execute Gaussian calculations
     multiwfn          Run Multiwfn analysis on .fchk files
     extract-features  Extract atomic properties and features
     ml-analysis       Machine learning analysis with feature selection
     shap-viz          Interactive SHAP visualization with AI assistant

   UTILITY TOOLS (Independent):
     mol-draw          Generate 2D molecular structure images
     mol-info          Calculate and display molecular properties
     rerun-gaussian    Rerun failed Gaussian calculations

   📚 For detailed help on any command: surfacia <command> --help
   🌐 Documentation: https://surfacia.readthedocs.io/zh-cn/latest/
