schnetpack.data

Atoms data

BaseAtomsData	Base mixin class for atomistic data.
ASEAtomsData	PyTorch dataset for atomistic data.
AtomsLoader	Data loader for subclasses of BaseAtomsData
resolve_format	Extract data format from file suffix, check for consistency with (optional) given format, or append suffix to file path.
AtomsDataFormat	Enumeration of data formats
StratifiedSampler	A custom sampler that performs stratified sampling based on a partition criterion.

Creation

create_dataset	Create a new atoms dataset.
load_dataset	Load dataset.

Data modules

AtomsDataModule

A general LightningDataModule for SchNetPack datasets.

Statistics

calculate_stats	Use the incremental Welford algorithm described in [h1] to accumulate the mean and standard deviation over a set of samples.
NumberOfAtomsCriterion	A callable class that returns the number of atoms for each sample in the dataset.
PropertyCriterion	A callable class that returns the specified property for each sample in the dataset.