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.