NN-project

This project is a NN project, which outputs space group with input being band structure

Folder Structure

  ├── data/    
  ├── input_data/    
  ├── sample_data/    
  ├── data_generation/    
  |   ├──download_data.py    
  |   └──utils/*   
  ├── format_data/   
  |   ├── format_data.py    
  |   ├── load_data.py   
  |   ├── stat.py    
  |   ├── config.py   
  |   └── diagnosis/    
  |       ├── diagnosis.py    
  |       └── spacegroup_weights.txt    
  └── network/    
      ├── data_stat/
      |   └──gen_stat.py  
      └── nn_model/
          ├──data_loader_bs_crys.py  
          ├──dara_loader_bs_sg.py 
          ├──data_loader-crys_sg.py 
          ├──mdoel_*.py 
          ├──filter_data.py  
          └──main.py 

For data generation: see data_generation

For data format: see format_data

For NN archi: see network

TODOS: UPDATED 15/07

• Reduce the classes from 230 to e.g. 100
• Optimize the NN archi, bands number...
• Convergence test of loss
• Check the code, data_loader, shuffling, data format...
• Code refactoring
• Add bands padding function and do testing
• There is a bug in padding_around_fermi function, will fix it
• Find out why no improvement on new added data
• Stat sg occurrence and count how many data need generate
• Added prediction result Vs epoch and confusion matrix