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Table of contents

  • 1. Introduction
    • 1.1. Workflow
    • 1.2. Supported routes
    • 1.3. Repository layout
    • 1.4. Notes
  • 2. Requirements
    • 2.1. Addition
  • 3. Installation
    • 3.1. Create a Conda environment
    • 3.2. Install dependencies
    • 3.3. Clone the repository
    • 3.4. Verify installation
  • 4. Quick Start
    • 4.1. Prepare a structure
    • 4.2. Run the workflow
    • 4.3. Typical outputs
  • 5. Input Files
    • 5.1. Input file format
    • 5.2. Rules
    • 5.3. Parameter reference
      • 5.3.1. --poscar
      • 5.3.2. --nep_model
      • 5.3.3. --do_relax
      • 5.3.4. --dim
      • 5.3.5. --use_hiphive
      • 5.3.6. --n_structures
      • 5.3.7. --rattle_std
      • 5.3.8. --cutoffs
      • 5.3.9. --min_dist
      • 5.3.10. --mesh
      • 5.3.11. --temps
      • 5.3.12. --fc2fc3
      • 5.3.13. --method
      • 5.3.14. --wigner
  • 6. Tutorial
    • 6.1. Step 1: Build a film structure
    • 6.2. Step 2: Create an input file
    • 6.3. Step 3: Run workflow
    • 6.4. Step 4: Plot examples
    • 6.5. Notes
  • 7. References
    • 7.1. Workflow reference
    • 7.2. NEP model for silicon nanowires
    • 7.3. Citation note
  • 8. Troubleshooting
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© Copyright 2026, Shixian Liu, Fei Yin.

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