Workflow OverviewΒΆ

This tutorial follows the order of a kMCpy study. It teaches how the scientific inputs are prepared before showing how those inputs are loaded into a run.

Every kMCpy simulation needs a small set of inputs:

  • a crystal structure containing every possible mobile-ion site,

  • a site mapping that defines mobile-ion and vacancy states,

  • an event library describing allowed hops and event dependencies,

  • a rate model,

  • an initial occupation vector,

  • runtime settings,

  • a tracker for output and analysis.

The common workflow is:

structure or CIF
      |
      v
site_mapping and active-site order
      |
      +--> event library
      |
      +--> rate model branch
              |
              +--> LocalBarrierModel rules
              |
              +--> LocalClusterExpansion local environments -> NEB/calculated data -> fit
                    |
                    v
                 model file
      |
      v
Configuration + initial occupations
      |
      v
KMC run -> Tracker -> results and analysis

There are two common model branches:

  • Local barrier branch: write explicit barriers with LocalBarrierModel. You do not need NEB enumeration or fitting unless you want exact local-environment rules from calculated barriers.

  • LCE branch: build a LocalClusterExpansion, enumerate local environments, collect NEB or other target data, fit coefficients, then use the fitted model in kMC.

Read Structure And Active Sites, Choose And Build A Model, and Build The Event Library first. If you use the LCE branch, continue through Local Environments And NEB Data and Fit A Local Cluster Expansion before running kMC. If you use a local barrier model, you can skip directly to Prepare Input And Run kMC.

Advanced pages cover custom properties, custom models, advanced local barrier rules, basis functions, local site order, and external-code adapters.