xnn.common.config.schema.DataConfig#

class xnn.common.config.schema.DataConfig(train_path=None, val_path=None, test_path=None, cutoff=4.0, batch_size=16, num_workers=0, val_fraction=0.1, test_fraction=0.0, energy_key='energy', forces_key='forces', stress_key='stress')[source]#

Bases: object

Dataset paths and data-loading options.

Variables:

train_path (Optional[str]) – Path to the training set (.xyz / .extxyz / .npz / any ASE-readable file). Defaults to None.
val_path (Optional[str]) – Path to the validation set. If None, a validation split is carved out of the training set using val_fraction. Defaults to None.
test_path (Optional[str]) – Path to a held-out test set, evaluated once after training. If None, a test split is carved out of the training set when test_fraction > 0; otherwise no test evaluation is performed. Defaults to None.
cutoff (float) – Neighbor-list cutoff radius; must match model.cutoff and is kept in lockstep by Config.__post_init__(). Defaults to 4.0.
batch_size (int) – Mini-batch size; set to 1 to disable batch training. Defaults to 16.
num_workers (int) – Number of dataloader worker processes. Defaults to 0.
val_fraction (float) – Fraction of the training set held out for validation when val_path is None. Defaults to 0.1.
test_fraction (float) – Fraction of the training set held out as a test set when test_path is None. Defaults to 0.0 (no test split).
energy_key (str) – Name under which the reference energy is stored in the file (atoms.info), e.g. "REF_energy" for MACE-convention datasets. Defaults to "energy" (also read from the frame’s calculator).
forces_key (str) – Name under which the reference forces are stored (atoms.arrays). Defaults to "forces".
stress_key (str) – Name under which the reference stress is stored (atoms.info). Defaults to "stress".

Parameters:

train_path (str | None)
val_path (str | None)
test_path (str | None)
cutoff (float)
batch_size (int)
num_workers (int)
val_fraction (float)
test_fraction (float)
energy_key (str)
forces_key (str)
stress_key (str)