nvalchemi Model Wrapping

Overview

To use an arbitrary MLIP (Machine Learning Interatomic Potential) within nvalchemi, pair it with the BaseModelMixin interface. This standardizes how models receive AtomicData/Batch inputs and produce ModelOutputs.

from nvalchemi.models.base import BaseModelMixin, ModelConfig, NeighborConfig
from nvalchemi.data import AtomicData, Batch
from nvalchemi._typing import ModelOutputs

Architecture