Simple Water Example

The simple water example is a compact ALF workflow for a small molecular system. It is a useful starting point for checking that the builder, sampler, QM interface, ML interface, and Parsl resource configuration are connected correctly.

What it demonstrates

This example uses:

• simple_condensed_phase_builder_task for structure construction

• simple_mlmd_sampling_task for uncertainty-driven MD sampling

• orca_calculator_task for QM labeling

• train_HIPPYNN_ensemble_task for model retraining

Relevant files

The example lives in examples/simple_water.

• master_config.json

• builder_config.json

• mlmd_config.json

• orca_config.json

• hippynn_config.json

Use this example when you want a small end-to-end workflow to adapt before moving to larger systems.