APIs

• Basic API
  • build the DeePTB model:
  • get a atomicdata
  • make prediction
    • SKTB
    • E3TB
  • compute properties
• Exporting DeePTB Models to External Tools (PythTB)
  • Prerequisites
  • 1. Load Pre-trained Model
  • 2. DeePTB Native Band Structure
  • 3. Export to PythTB and Verification
    • Calculate and Plot PythTB Bands
  • PythTB计算能带，使用DeePTB内置的 k点
• Export DeePTB to Wannier90 files
  • 1. DeePTB Native Band Structure (Reference)
  • 2. Export to Wannier90 Format
  • 3. Read with PythTB and Compare