Quickstart

There are two ways to use the library: as a command-line tool or as a Python library. The CLI provides the most convenient way to get started, while the Python library offers more flexibility for advanced workflows.

Use the command-line tool to evaluate different MLIP models on the DODH_adsorption_dft.xyz file and visualize the trajectory together with the maximum force error in ZnDraw.

(.venv) $ mlipx recipes metrics --models mace-mpa-0,sevennet,orb-v2 --datapath ../data DODH_adsorption_dft.xyz --repro
(.venv) $ mlipx compare --glob "*CompareCalculatorResults"