nvalchemi Data Structures

Overview

nvalchemi represents atomic systems as graphs using two core classes:

• AtomicData — a single atomic system (molecule, crystal, etc.)
• Batch — an efficient container of multiple AtomicData objects stored as concatenated tensors

Both are Pydantic BaseModel subclasses with DataMixin for device/dtype operations.

from nvalchemi.data import AtomicData, Batch

AtomicData