mattertune.data.matbench

Classes

MatbenchDataset(config)

MatbenchDatasetConfig(*[, type, task, ...])

Configuration for the Matbench dataset.
class mattertune.data.matbench.MatbenchDatasetConfig(*, type='matbench', task=None, property_name=None, fold_idx=0)[source]

Configuration for the Matbench dataset.

Parameters:

  • type (Literal['matbench'])

  • task (str | None)

  • property_name (str | None)

  • fold_idx (Literal[0, 1, 2, 3, 4])

type: Literal['matbench']

Discriminator for the Matbench dataset.

task: str | None

The name of the self.tasks to include in the dataset.

property_name: str | None

Assign a property name for the self.task. Must match the property head in the model.

fold_idx: Literal[0, 1, 2, 3, 4]

The index of the fold to be used in the dataset.

create_dataset()[source]
class mattertune.data.matbench.MatbenchDataset(config)[source]
Parameters:

config (MatbenchDatasetConfig)

__init__(config)[source]
Parameters:

config (MatbenchDatasetConfig)

get_test_data()[source]

Load the test data for the current task and fold.

Returns:

List of ASE ase.Atoms objects from the test set.

Return type:

list[Atoms]