命令参考

参数直接从 surfacia.cli.build_parser 生成，是实际功能，不是未来计划。 ML 引擎是重复随机划分的 XGBoost 回归，不提供任意分类器/算法切换或 k 折开关。 研究稿中的其他模型不能当作已经集成进此 CLI。

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/

• ml-analysis
• shap-viz
• workflow
• rerun-gaussian
• smi2xyz
• xtb-opt
• xyz2gaussian
• run-gaussian
• multiwfn
• extract-features
• mol-draw
• mol-info

其他资料

Python 接口 · MCP 集成 · 读取预测与解释输出 · 排错与运行环境 · 升级到 4.0.0 · 引用与联系 · 更新记录 · 软件许可