Concepts

Explanations of what presto does and why. Read these once and you'll understand every other page.

Start here if you're new to OpenFF or MLPs

Bespoke SMIRNOFF in 5 minutes orients you to the moving parts: what a SMIRNOFF force field is, what "bespoke" means here, and where an MLP enters the picture.

Reference order

1. Bespoke SMIRNOFF in 5 minutes — vocabulary primer.
2. Method overview — end-to-end pipeline with diagrams and equations.
3. Sampling protocols — how training data is generated.
4. Type generation and SMIRKS specificity — which parameters get their own SMIRKS, and why specificity matters.
5. MLPs in presto — what each supported MLP gives you, and when to swap.
6. Output directory layout — what presto writes to disk and where.