Integration examples

Worked examples of combining SDK components.

Materials science: Calculate silicon phonons with QuAcc and Rootstock — compute phonon properties of crystalline silicon with two different machine-learned interatomic potentials.

Molecular dynamics: AI-steered adaptive MD ensemble with DeepDriveSim, AsyncFlow, and Rhapsody — run an ensemble of simulations, train an ML surrogate on the fly, and cancel low-scoring runs to free resources for new ones. Implements the full simulate → train → evaluate → resample loop with a concurrent backend or on HPC via Dragon.

Bio (planned): Compute the kinetics of a receptor and a ligand with Seekrflow - a biomolecular rate-constant example combining AsyncFlow and SEEKRFLOW.