augernet.__main__

AugerNet

1) Molecular graph generation and GNN prediction of: a) core-electron binding energy (CEBE) and b) Auger-Electron spectroscopy (AES)

2) CNN local bond environment classification from AES+CEBE

Usage

python -m augernet --config /path/to/config.yml

# Results and models written to cwd

# Structure:

      #     Load config 
            from augernet.config import load_config
            cfg = load_config('configs/cebe_default.yml')

      # Run code:
            from augernet.train_driver import run
            run(cfg)