Reactive Sampling Example

The reactive sampling example demonstrates an ALF workflow for reaction-pathway sampling. It is intended for systems where reactant, transition-state, and product structures are used to guide sampling toward chemically relevant configurations.

What it demonstrates

This example uses:

• load_reactive_task for loading reaction structures

• reactive_sampling for NEB- and dimer-style reactive sampling

• orca_calculator_task for QM labeling

• train_HIPPYNN_ensemble_task for model retraining

Relevant files

The example lives in examples/reactive_sampling.

• master_config.json

• builder_config.json

• react_sampler_config.json

• orca_config.json

• hippynn_config.json

Use this example when the active-learning target is a reaction coordinate or a set of related reaction pathways rather than broad molecular dynamics sampling.