xnn.common.data.hub.hdnnp4g.HDNNP4GBuilder#

class xnn.common.data.hub.hdnnp4g.HDNNP4GBuilder[source]#

Bases: DatasetBuilder

Builder for the four benchmark systems of Ko et al. (2021).

See the module docstring for the systems, the sources and the citations.

load(*, split=None, cache_dir, system='au2_mgo', quiet=False)[source]#

Download and convert one system.

Parameters:

split (str or None) – None returns {"all": structures}; "all" returns the list.
cache_dir (pathlib.Path) – Base cache directory; files are stored under cache_dir/"hdnnp4g".
system (str, optional) – carbon_chain, ag_clusters, nacl_clusters, au2_mgo (default) or au2_mgo_minima.
quiet (bool, optional) – Suppress progress output. Defaults to False.

Returns:

dict of {str – Structure dicts with pos, atomic_numbers, energy, forces, charges and total_charge; cell and pbc are periodic for au2_mgo and au2_mgo_minima only.

Return type:

list of dict} or list of dict

Raises:

ValueError – If system or split is unknown.