Command-line interface

sGDML provides a fully featured command-line interface (CLI) 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 a force field from beginning to end

sgdml all <dataset_file> <n_train> <n_valid> [<n_test>]

Create training tasks

sgdml create <dataset_file> <n_train> <n_valid>

Train models from training tasks

sgdml train <task_dir_or_file> <valid_dataset_file>

Validate models

sgdml validate <model_dir_or_file> <valid_dataset_file>

Select best performing model

sgdml select <model_dir>

Test a model

sgdml test <model_dir_or_file> <test_dataset_file> [<n_test>]

Show details for dataset, task or model file

sgdml show <file>

Purge all caches

sgdml reset

Tip

Dataset files can also be referenced by their fingerprint instead of their file name, e.g. /home/user/d_ethanol.npz is equivalent to /home/user/f03a68c944d70bd7083c951e7f77aaac within the CLI. Since fingerprints are guaranteed to be unique, this practice is less prone to user input error when dealing with multiple similar datasets.