agedi.cli.predict

Functions

predict(→ None)

Predict energies and forces for structures in INPUT.

Module Contents

agedi.cli.predict.predict(path: str, input_path: str, **kwargs) → None

Predict energies and forces for structures in INPUT.

Loads the trained AGeDi model from PATH and runs the force-field regressor on each structure in INPUT. The structures with predicted energies and forces are saved to the output directory.

The model must have been trained with the --force_field flag.