User-guide

Conda environment

To create the pyece environment for PyeCE run the following command:

conda env create -f environment.yml

Then activate the environment typing:

conda activate pyece

PyeCE is now ready to use!

Contents:

• Construction of an eCE model
  • build Arguments
    • prim
    • accuracy
    • symprec
    • angle_tolerance
    • basis
    • orbit_tree_specs
    • globally_invariant
    • normalization
    • per_unitcell
    • embedding_dimensions
    • nn_layers
    • activation
    • settings
    • name
    • verbose
  • Example: Cr-Mo-Nb-Ta-V-W alloy
    • PRIM file
    • CLI command
    • Settings file
• Train an eCE model
  • Construct a database
    • data Arguments
    • data Output
  • Fit an eCE model
    • fit Arguments
• Finite-temperature simulations
  • mcmc Arguments
    • model
    • device
    • cpu
    • cuda
    • ensemble
    • increment
    • config
    • supercell
    • composition
    • background_specie
    • chemical_transformation
    • properties
    • precision
    • confidence
    • n_uncorrelated
    • min
    • max
    • sampling_frequency
    • n_changes
    • settings
    • path
    • path_to_configs
    • raw
    • verbose
• Tutorial
  • Writing Input Files
    • PRIM file
    • Settings
  • Constructing the Model
  • Constructing the Database
    • Mapping Structures
    • Building Databases
    • Loading Training Datasets
  • Training the Model
  • Monte Carlo Simulations
    • Cool-down runs