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
.sdffiles. - 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
WorkflowSettingsprogrammatically instead of via the CLI.