How-to guides

Short, task-oriented recipes. Each page assumes you've finished Get started.

By task

• Fit a single molecule — defaults you may want to change.
• Fit a congeneric series — share parameters across related molecules using max_extend_distance.
• Use SDF inputs — switch from SMILES to one or more .sdf files.
• Use your own starting conformers — seed a sampling stage (or MSM) from an SDF instead of ETKDG.
• Use custom charges — bake your own partial charges into the force field as library charges.
• Wipe output and rerun

By component

• Choose an MLP — what each supported MLP gives you, and how to pin it.
• Use an ASE calculator — bring your own ML potential via ASE.
• Inspect outputs and plots — what each file in the output directory means.
• Run from Python — build WorkflowSettings programmatically instead of via the CLI.