How-To Guides

Use these pages when you already know what you want to do and need the concrete workflow.

Simulation Workflows

• Attach custom properties: sample user-defined quantities during a KMC run.

• Use site-energy-difference models: connect direct callables or mapped external codes without converting the full occupation every KMC step.

Model And Fitting Workflows

• Use local barrier models: define constant, rule-based, pattern-based, or exact-catalog migration barriers.

• Prepare NEB fitting inputs: turn NEB structures and barriers into fitting files for a local cluster expansion.

• Control local site order: keep LCE feature order compatible with fitted coefficients.

Structure Workflows

• Enumerate local environments: generate ordered local structures and NEB endpoint pairs.