MATBG Sodium-Ion Battery Simulation System

Code Structure

complete_revised_package/
├── README.md                              # This documentation file
├── requirements.txt                       # Python dependencies
├── src/                                   # Source code directory
│   ├── core_system_revised.py            # Core system (revised)
│   ├── electrochemical_simulation_revised.py  # Electrochemical simulation (revised)
│   ├── material_characterization.py       # Material characterization simulation
│   ├── insitu_analysis.py                # In-situ analysis simulation
│   └── complete_dataset_generator_revised.py  # Dataset generator (revised)
└── Sample_output/                         # Sample output data
    ├── electrochemical/                   # Electrochemical data
    ├── characterization/                  # Characterization data
    ├── insitu/                           # In-situ analysis data
    ├── figures/                          # Figures
    ├── reports/                          # Reports
    ├── simulation_metadata.json          # Simulation metadata
    └── structural_descriptors.csv        # Structural descriptors table

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Quick Start

1. Install Dependencies

pip install -r requirements.txt

2. Run Complete Simulation

cd src
python complete_dataset_generator_revised.py

Module Descriptions

1. core_system_revised.py

• Defines MATBG physical parameters
• Correction: DOS enhancement factor calculation constrained to 1.5-2.5 range
• Addition: Na atom adsorption site descriptions
• Addition: Structural descriptors table output functionality

2. electrochemical_simulation_revised.py

• Simulates CV, GCD, cycling stability, and rate performance
• Correction: Capacity calculation based on NaC8 coordination theory
• Addition: Voltage curve analysis functionality

3. material_characterization.py

• Simulates SEM, TEM, XRD, Raman, and AFM data
• No modifications required

4. insitu_analysis.py

• Simulates in-situ XRD, Raman, and EIS data
• No modifications required

5. complete_dataset_generator_revised.py

• Integrates all modules to generate complete dataset
• Uses revised core modules

Contact

qinyou_yang@163.com

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Revision Date: January 2026 Version: 1.0