CLI

ALLF provides command-line interface (CLI) to run the ALFF processes:

• Active learning process
• generate data for training ML forcefields
• convert MPtrj files to XYZ datasets.
• etc.

ALFF active learning

Run the main ALFF active learning process.

alff_al PARAM.yml MACHINE.yml

• PARAM.yml: The parameters of the generator.
• MACHINE.yml: The settings of the machines running the generator.

Data generator

Generate data for training ML forcefields.

alff_gen PARAM.yml MACHINE.yml

• PARAM.yml: The parameters of the generator.
• MACHINE.yml: The settings of the machines running the generator.

Phonon calculation

Perform the phonon calculation.

alff_phonon PARAM.yml MACHINE.yml

• PARAM.yml: The parameters of the generator.
• MACHINE.yml: The settings of the machines running the generator.

Dataset tools

Convert MPtrj to XYZ

chgnet_to_xyz MPtrj.json

• MPtrj.json: The MPtrj file to be converted to XYZ dataset.