kMCpy kMCpy

kMCpy DocumentationΒΆ

kMCpy is an open-source Python package for studying atomic migration using the kinetic Monte Carlo technique. It offers a comprehensive Python-based approach to compute kinetic properties, suitable for research, development, and prediction of new functional materials.

Key features include a local cluster expansion model toolkit, a rejection-free kinetic Monte Carlo (rf-kMC) solver, and tools to extract ion transport properties like diffusivities and conductivities. The local cluster expansion model toolkit facilitates model fitting from ab initio or empirical barrier calculations. Post-training, the local cluster expansion model can compute migration barriers in crystalline materials within the transition state theory.

Where to start:

  1. Use Quickstart to run the bundled example and verify your installation.

  2. Use Tutorial for a guided notebook-style walkthrough.

  3. Use How-To Guides when you have a specific task, such as attaching properties, preparing NEB fitting inputs, or using site-energy-difference models.

  4. Use Reference when you need API documentation or field-level details.

Advantages of using kMCpy:

  1. Written entirely in Python with a modular design, promoting developer-centricity and easy feature addition.

  2. Cross-platform compatibility, supporting Windows, macOS, and Linux.

  3. Performance-optimized kMC routines using Numba, resulting in significant speed improvements.

This code was recently employed to investigate the transport properties of Na-ion in NaSiCON solid electrolyte. In this study, rf-kMC was used to model Na-ion conductivity in NaSiCON, leading to the discovery that maximum conductivity is achieved at Na=3.4.

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