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Table of contents

  • Introduction
    • What is pyZacros
    • What can be done with pyZacros
    • Simple example
  • Components overview
    • Species / Species List
      • API
    • Lattice
      • API
    • Cluster / Cluster Expansion
      • API
    • Elementary Reaction / Mechanism
      • API
    • LatticeState
      • API
    • Settings
      • API
    • ZacrosJob
      • API
    • ZacrosResults
      • API
  • Examples
    • Simple examples
      • Water-gas shift reaction on Pt(111).
      • The Ziff-Gulari-Barshad (ZGB) model.
    • Advanced examples
      • Poisoning of Pt(111) by CO: From atomistic to mesoscopic modeling
        • Getting the Energy Landscape
        • Getting the KMC Lattice
        • Generating the pyZacros objects
        • Running the pyZacros simulation
      • Phase Transitions in the ZGB model.
  • Citations
pyZacros
  • Documentation/
  • pyZacros/
  • Python Library for Automating Zacros Simulations

Python Library for Automating Zacros SimulationsΒΆ

Table of contents

  • Introduction
    • What is pyZacros
    • What can be done with pyZacros
    • Simple example
  • Components overview
    • Species / Species List
    • Lattice
    • Cluster / Cluster Expansion
    • Elementary Reaction / Mechanism
    • LatticeState
    • Settings
    • ZacrosJob
    • ZacrosResults
  • Examples
    • Simple examples
    • Advanced examples
  • Citations
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