See also

Python API

Simple Active Learning produces the following output directories:

  • simple_active_learning.results : The main results folder

  • loaded_training : copy of the previous ParAMS training directory if MachineLearning%LoadModel is specified.

  • initial_training : ParAMS training directory to the initial reference data

  • stepX_attemptY_simulation : MD simulation with (re-)trained ML model parameters

  • stepX_attemptY_ref_calc1 : Reference calculation for the success criterion

  • stepX_attemptY_ref_calcN : (N>1) Additional reference calculations if the step was unsuccessful

  • stepX_attemptY_reference_data : Directory containing reference data in the ParAMS .yaml format, including the reference calculations for the same X and Y

  • stepX_attemptY_training : ParAMS training directory for unsuccessful steps

  • final_training : ParAMS training directory if retraining the model after the last step

  • final_production_simulation : MD simulation run from scratch using the final model parameters