Advanced Overview

Use these pages after you understand the basic kMCpy workflow. They focus on customization, external interfaces, and order-sensitive model details.

For the main workflow, start with the tutorial overview.

Simulation Customization

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

• Write a custom model: implement the small model surface kMCpy needs without adding extra framework layers.

Model Customization

• Use advanced local barrier rules: define constant, count-based, species-count, wildcard, and exact local-environment barriers.

• Choose basis functions: understand occupation and Chebyshev basis functions for binary and multicomponent sites.

• Prepare NEB fitting inputs: lower-level details for turning NEB structures and barriers into fitting files after the main LCE workflow.

Site Order And External Codes

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

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

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