Quickstart¶

To train a model, use the following command:

mtt train options.yaml

Where options.yaml is a configuration file specifying training options. For example, the following configuration trains a SOAP-BPNN model on the QM9 dataset:

# architecture used to train the model
architecture:
  name: soap_bpnn
training:
  num_epochs: 5  # a very short training run

# Mandatory section defining the parameters for system and target data of the training set
training_set:
  systems: "qm9_reduced_100.xyz"  # file where the positions are stored
  targets:
    energy:
      key: "U0"      # name of the target value
      unit: "eV"     # unit of the target value

test_set: 0.1        # 10% of the training_set are randomly split for test
validation_set: 0.1  # 10% of the training_set are randomly split for validation

For a more detailed description please checkout our Basic Usage and the rest of the documentation.