add_valid_errors#

mbgdml._gdml.train.add_valid_errors(model, dataset, overwrite=False, max_processes=None, use_torch=False)[source]#

Calculate and add energy and force validation errors to a model.

Parameters:

  • model (dict) – Trained GDML model.

  • dataset (dict) – Validation dataset.

  • overwrite (bool, default: False) – Will overwrite validation errors in model if they already exist.

Returns:

  • dict – Force and energy validation errors as arrays with keys 'force' and 'energy'.

  • dict – Model with validation errors.