PyeCE documentation

Welcome to PyeCE’s documentation!

pyece is a python package that contains the embedded cluster expansion algorithm.

Contents:

• Description
  • Spacegroup
    • Elements of group theory
    • Crystal structure
    • Symmetry
    • Orbits
  • Cluster Expansion
    • Formalism
    • Implementation
  • Embedded Cluster Expansion
    • Motivation
    • Formalism
    • Implementation
• User-guide
  • Construction of an eCE model
    • build Arguments
    • Example: Cr-Mo-Nb-Ta-V-W alloy
  • Train an eCE model
    • Construct a database
    • Fit an eCE model
  • Finite-temperature simulations
    • mcmc Arguments
  • Tutorial
    • Writing Input Files
    • Constructing the Model
    • Constructing the Database
    • Training the Model
    • Monte Carlo Simulations
• API Documentation
  • Core package
    • pyece.core.prim module
    • pyece.core.cluster module
    • pyece.core.sitebasis module
    • pyece.core.features module
    • pyece.core.clex module
    • pyece.core.configurations module
  • Learn package
    • pyece.learn.data module
    • pyece.learn.train module
  • Monte-Carlo package
    • pyece.montecarlo.mcmc module
    • pyece.montecarlo.run module
    • pyece.montecarlo.timeseries module
    • pyece.montecarlo.properties module
    • pyece.montecarlo.postprocess module
  • Analysis package
    • pyece.analysis.convexhull module
    • pyece.analysis.cluster module
    • pyece.analysis.lrop module
    • pyece.analysis.srop module
  • Command Line Interface package
    • pyece.cli.ece module
    • pyece.cli.ece_build module
    • pyece.cli.ece_data module
    • pyece.cli.ece_fit module
    • pyece.cli.ece_mcmc module
  • Utils package
    • pyece.utils.coordinates module
    • pyece.utils.mapping module
    • pyece.utils.symmetry module
    • pyece.utils.toolbox module

Indices and tables

• Index

• Module Index

• Search Page