Notebooks

These are introduction workflows using assyst. In A Complete Workflow for a Single Element we construct a full training set from start to finish and then in Fitting a Linear ACE Potential fit a small, linear MLIP to it. This showcases all required steps in creating a running MLIP.

Crystal Generation is a more detailed explanation how to construct chemical sampling in your training set.

Plot Gallery is a small gallery of available plots assyst offers for training data inspection.

UUIDs and Lineage Tracking shows some technical details that trace structures as they flow through the workflow, if you are interested in optimizing or debugging particular structures.

Relaxation Settings walks through the different relaxation modes available in assyst.relaxations (positions only, volume only, cell shape, symmetry-preserving, full), including how to apply pressure and switch optimizer algorithms.

Perturbations showcases the perturbations available in assyst.perturbations for generating off-equilibrium training structures: gaussian rattling, element-scaled rattling, random cell stretching, and how to compose them in series or pick between alternatives at random.