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pyZacros pyZacros pyZacros
  • Installation
    • Windows
    • Linux
    • MacOS
    • Package manager Install optional components
  • Tutorials
    • Getting started
    • All tutorials
  • AMS Driver
    • Geometry and System
    • Geometry Optimization
    • Molecular Dynamics
    • Nudged Elastic Band (NEB)
    • PES Exploration
    • PES Scan, Linear Transit
    • Transition State Search
    • Vibrational Spectroscopy
  • Engines
    • ADF Molecular DFT
    • BAND Periodic DFT
    • DFTB Semi-empirical
    • ForceField AMBER, UFF, APPLE&P...
    • GFNFF Force field
    • Hybrid QM/MM and mixed methods
    • ML Potential Machine Learning potentials
    • MOPAC Semi-empirical
    • Quantum ESPRESSO Periodic DFT
    • VASP Periodic DFT
    • ReaxFF Reactive force field
    • ASE engine Use any ASE calculator
  • Meso/Macro
    • COSMO-RS Thermodynamic properties of fluids
    • Bumblebee OLED device modeling
    • Microkinetics
    • Zacros Kinetic Monte Carlo
  • Tools
    • GUI Graphical User Interface
    • ParAMS Parametrization tool
    • Simple Active Learning On-the-fly training of ML
    • OLED Deposition and Properties Multiscale OLED modeling
    • Reactions Discovery Automatic reaction-discovery workflow
    • ACE Reaction Network Generation of reaction networks
    • Conformers Conformers generation
    • MD Trajectory Analysis Analysis of MD trajectories
    • ChemTraYzer2 Detect reactions from MD simulations
    • Utilities Various utility tools
  • Scripting
    • Python Scripting Examples Examples for Python scripting
    • PLAMS Python Library for Automating Molecular Simulations
    • amspython Python stack shipped with AMS
    • pyCRS Python Scripting with COSMO-RS
    • SCM Base Library Python library with core modules
    • reactmap Atom mapping between reactants and products
    • Command-line tools
    • ASE calculator
    • pyZacros Python Library Zacros (Kinetic Monte Carlo)
  • AMS2026.1
  • Other versions
  • pyZacros

Table of contents

  • Introduction
  • Components overview
    • Species / Species List
    • Lattice
    • Cluster / Cluster Expansion
    • Elementary Reaction / Mechanism
    • LatticeState
    • Settings
    • ZacrosJob
    • ZacrosResults
  • Extended Components
    • ZacrosParametersScanJob
    • ZacrosParametersScanResults
    • ZacrosSteadyStateJob
    • ZacrosSteadyStateResults
  • Predefined Models
    • Ziff-Gulari-Barshad Model
    • Langmuir-Hinshelwood Model
    • Reuter-Scheffler Model
  • Examples
    • Water-Gas Shift Reaction on Pt(111)
    • The Ziff-Gulari-Barshad (ZGB) Model
    • Phase Transitions in the ZGB Model
    • Ziff-Gulari-Barshad Model: Steady State Conditions
    • Ziff-Gulari-Barshad model: Phase Transitions under Steady State Conditions
    • Langmuir-Hinshelwood Model: Acceleration by Automated Rescaling of the Rate Constants
    • Poisoning of Pt(111) by CO: From Atomistic to Mesoscopic Modeling
    • Ziff-Gulari-Barshad Model: Phase Transitions and ML-based Surrogate Model
    • Modeling Electrodeposition and Dendrite Growth
  • Citations
  1. Documentation /
  2. pyZacros /
  3. Python Library for Automating Zacros Simulations

Python Library for Automating Zacros SimulationsΒΆ

Table of contents

  • Introduction
  • Components overview
    • Species / Species List
    • Lattice
    • Cluster / Cluster Expansion
    • Elementary Reaction / Mechanism
    • LatticeState
    • Settings
    • ZacrosJob
    • ZacrosResults
  • Extended Components
    • ZacrosParametersScanJob
    • ZacrosParametersScanResults
    • ZacrosSteadyStateJob
    • ZacrosSteadyStateResults
  • Predefined Models
    • Ziff-Gulari-Barshad Model
    • Langmuir-Hinshelwood Model
    • Reuter-Scheffler Model
  • Examples
  • Citations
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Introduction

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