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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
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pyZacros
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Python Library for Automating Zacros Simulations
Python Library for Automating Zacros Simulations
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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