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  • Workflow Overview
  • Installation, Usage, and Outputs
  • Required Input Files
  • Input File Specification (input.toml)
  • 0. Reference Energy Construction
  • 1. Structure Generation
  • 2. Symmetry-Reduced Energy Pre-screening (Scanning)
  • 3. Candidate Relaxation
  • 4. Relaxed-Candidate Filtering
  • 5. Bandgap Prediction
  • 6. Formation Energy Evaluation
  • 7. Database Collection
  • Explicit Example — Single Target Composition
  • Explicit Example — Single Target Composition using Oxide References
  • Explicit Example — Multiple Target Compositions
  • Enumerate Example — Systematic Dopant Screening
  • Smoke Test — Minimal Fast Run
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