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.