Builders

Builders construct initial structures and simulation boxes used in active learning.

Available builder modules

ALF currently includes three builder modules with different use cases:

1. alframework.builders.builders General-purpose builders for loading structures and creating condensed-phase systems. This module includes task wrappers and helper logic for common ALF workflows.

2. alframework.builders.moltensalt_builder Specialized utilities for charge-balanced atomic-system generation and box construction used in molten-salt-style simulations.

3. alframework.builders.reactive_builder Reactive-system builder utilities for loading reactant / transition-state / product structures and preparing them for sampling.

Choosing a builder

Use the general builders module for most workflows that start from a molecule library and standard condensed-phase system setup.

Use moltensalt_builder when you need random neutral ionic systems with density and minimum-distance constraints.

Use reactive_builder when your workflow is centered on known reactive pathways and reaction-structure sets.

Builder API links

You can link from this guide directly to API pages:

• Builders package API

• Core builders module

• Molten-salt builder module

• Reactive builder module

Related examples

See Simple Water Example for condensed-phase construction, Molten Salt Example for charge-balanced atomic systems, and Reactive Sampling Example for reaction-structure loading.