mattertune.data.mptraj

Classes

MPTrajDataset(config)
MPTrajDatasetConfig(*[, type, split, ...])	Configuration for a dataset stored in the Materials Project database.

class mattertune.data.mptraj.MPTrajDatasetConfig(*, type='mptraj', split='train', min_num_atoms=5, max_num_atoms=None, elements=None)

Configuration for a dataset stored in the Materials Project database.

Parameters:

• type (Literal['mptraj'])

• split (Literal['train', 'val', 'test'])

• min_num_atoms (int | None)

• max_num_atoms (int | None)

• elements (list[str] | None)

type: Literal['mptraj']

Discriminator for the MPTraj dataset.

split: Literal['train', 'val', 'test']

Split of the dataset to use.

min_num_atoms: int | None

Minimum number of atoms to be considered. Drops structures with fewer atoms.

max_num_atoms: int | None

Maximum number of atoms to be considered. Drops structures with more atoms.

elements: list[str] | None

List of elements to be considered. Drops structures with elements not in the list. Subsets are also allowed. For example, [“Li”, “Na”] will keep structures with either Li or Na.

create_dataset()

class mattertune.data.mptraj.MPTrajDataset(config)

Parameters:

config (MPTrajDatasetConfig)

__init__(config)

Parameters:

config (MPTrajDatasetConfig)