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kMCpy 0.3.0 documentation
kMCpy 0.3.0 documentation

Start Here

  • Installation
  • Quickstart

Theory

  • Theory

Tutorial

  • Workflow Overview
    • Prepare Structures And Occupations
    • Choose And Build A Model
    • Build The Event Library
    • Local Environments And NEB Data
    • Fit A Local Cluster Expansion
    • Prepare Input And Run kMC
    • Tracker And Output Files
    • Analyze Results
    • Units And Interoperability

Advanced

  • Advanced Overview
    • Attach Custom Properties
    • Write A Custom Model
    • Local Barrier Models
    • Choose Basis Functions
    • Prepare NEB Fitting Inputs
    • Control Local Site Order
    • Use Site-Energy-Difference Models
    • Enumerate Local Environments

Reference

  • Reference Overview
    • API Reference Documentation
      • init
      • main
      • run_kmc
      • event_base
      • generators
      • hop
      • comparator
      • active_site_order
      • basis
      • cluster
      • lattice_structure
      • local_environment_enumerator
      • local_lattice_structure
      • local_site_order
      • neighbors
      • sites
      • species
      • data
      • cif
      • io_registry
      • models_fitting_registry
      • fitter
      • models_base
      • composite_lce_model
      • local_barrier_model
      • local_cluster_expansion
      • parameters
      • site_energy
      • config
      • kmc
      • property
      • results
      • state
      • tracker
      • high_level_api
      • units
      • neb

Project

  • About
  • How to cite
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