ML_Testing module

MLTestingTask

class esteem.tasks.ml_testing.MLTestingTask(**kwargs)[source]
run()[source]

Main routine for the ML_Testing task

Standalone module routines

Defines a task to test a Machine Learning calculator by comparing its results to those of an existing trajectory or set of trajectories

esteem.tasks.ml_testing.compare_calc_to_traj(calc, trajin, trajout_file, plot_file=None, e_offset=0.0)[source]

Compare the energy and force predictions of a calculator to results in an existing trajectory

Command-line usage