xnn.common.data.hub.argon_md.ArgonMDBuilder

class xnn.common.data.hub.argon_md.ArgonMDBuilder

Bases: DatasetBuilder

Builder for the bundled argon MD dataset.

Reads the extxyz files shipped under datasets/argon_md/ (MACE convention) and converts them to xnn structure dicts. No download: the files travel with the repository.

load(*, split=None, cache_dir, quiet=False)

Load the argon MD dataset.

Parameters:

• split (str or None) – None returns {"train": ..., "test": ...}; "train" / "test" returns that split’s list; "all" returns train + test concatenated.

• cache_dir (pathlib.Path) – Base directory; files are read from cache_dir/"argon_md" (the repo’s datasets/argon_md/ by default).

• quiet (bool, optional) – Unused (kept for interface consistency). Defaults to False.

Returns:

dict of {str – Structure dicts with keys pos, atomic_numbers, cell, pbc, energy, forces and stress. The config_type=IsolatedAtom reference frames are dropped.

Return type:

list of dict} or list of dict

Raises:

• ValueError – If split is unrecognized.

• FileNotFoundError – If the bundled extxyz files are missing.

• ImportError – If ase is not installed.