Installation

You can install metatrain with pip:

pip install metatrain

In addition, specific models must be installed by specifying the model name. For example, to install the SOAP-BPNN model, you can run:

pip install metatrain[soap-bpnn]

You can then use mtt from the command line to train your models!

Quickstart

To train a model, you can use the following command:

mtt train options.yaml

Where options.yaml is a configuration file that specifies the training options. For example, the following configuration file 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 and taken for test set
validation_set: 0.1 # 10 % of the training_set are randomly split and for validation set

Shell Completion

metatrain comes with completion definitions for its commands for bash and zsh. Since it is difficult to automatically configure shell completions in a robust manner, you must manually configure your shell to enable its completion support.

To make the completions available, source the definitions as part of your shell’s startup. Add the following to your ~/.bash_profile, ~/.zshrc (or, if they don’t exist, ~/.profile):

source $(mtt --shell-completion)