Command-line Interface

sGDML provides a fully featured command-line interface for all tasks related to force field reconstruction. You can get help for any command with the -h flag:

$ sgdml <command> -h

List of commands

Task Command
Reconstruct force field from beginning to end sgdml all <dataset_file> <n_train> <n_test> [n_validate]
Create training tasks sgdml create <dataset_file> <n_train> <n_test>
Train models from training tasks sgdml train <task_dir_or_file>
Validate models sgdml validate <model_dir_or_file> <dataset_file>
Select best performing model sgdml select <model_dir>
Test a model sgdml test <model_dir_or_file> <dataset_file> <n_test>
Show details for dataset, task or model file sgdml show <file>