Molten Salt Example

The molten salt example demonstrates an ALF workflow for periodic ionic systems. It is intended for workflows where the builder constructs charge-balanced atomic systems and the QM stage labels selected configurations with VASP.

What it demonstrates

This example uses:

• atomic_system_task for charge-balanced structure generation

• simple_mlmd_sampling_task for uncertainty-driven MD sampling

• VASP_ase_calculator_task for QM labeling

• train_HIPPYNN_ensemble_task for model retraining

Relevant files

The example lives in examples/molten_salt.

• master_config.json

• builder_config.json

• mlmd_config.json

• vasp_config.json

• hippynn_config.json

• p310-alf-load.bash

Adapt the VASP command, Parsl resource configuration, scratch paths, and module load script to match the target compute environment.