Data module (AtomicData, Batch, readers/writers)#

Core classes#

AtomicData

Atomic data structure for molecular systems.

Batch

Graph-aware batch built on MultiLevelStorage.

I/O and pipelines#

AtomicDataZarrWriter

Writer for serializing AtomicData into Zarr stores.

AtomicDataZarrReader

Reader for loading AtomicData from Zarr stores.

Dataset

AtomicData-native dataset that bypasses TensorDict conversion.

DataLoader

Batch-iterating data loader that yields Batch.

Reader

Abstract base class for data readers.