Installation

Install metatrain with pip:

pip install metatrain

Install specific models by specifying the model name. For example, to install the SOAP-BPNN model:

pip install metatrain[soap-bpnn]

We also offer a conda installation:

conda install -c conda-forge metatrain

⚠️ The conda installation does not install model-specific dependencies and will only work for architectures without optional dependencies such as NanoPET or PET.

After installation, you can use mtt from the command line to train your models!

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

Shell Completion

metatrain comes with completion definitions for its commands for bash and zsh. You must manually configure your shell to enable completion support.

To make the completions available, source the definitions in your shell’s startup file (e.g., ~/.bash_profile, ~/.zshrc, or ~/.profile):

source $(mtt --shell-completion)