kMCpy kMCpy

kMCpy DocumentationΒΆ

kMCpy is an open-source Python package for studying atomic migration in crystalline materials with kinetic Monte Carlo. It provides a Python workflow for preparing site occupations and event libraries, assigning event barriers, running rejection-free kMC, and extracting transport properties.

Version 0.3.0 focuses on clearer scientific workflows:

  • Configuration stores immutable setup and runtime controls.

  • State owns mutable occupations during a simulation.

  • LocalBarrierModel supports constant, rule-based, and exact local environment barriers.

  • LocalClusterExpansion supports multicomponent Chebyshev basis functions.

  • SiteEnergyModel can connect mapped external site-energy evaluators without rebuilding occupations at every kMC step.

  • ActiveSiteOrder and LocalSiteOrder record the global and local site sequences used by fitted models and external adapters.

Where to start:

  1. Install kMCpy using Installation.

  2. Run one small simulation with Quickstart.

  3. Read Theory for the kMC equations and transport definitions.

  4. Learn the full workflow in Workflow Overview.

  5. Use Advanced Overview for advanced customization.

  6. Use Reference Overview when you need exact API documentation.

The methodology has been used to study Na-ion transport in NASICON solid electrolytes. See About for citation information.

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Theory

Tutorial

Advanced

Reference

Project