PyAMFF must be run with a config.ini file with the options specified in the documentation. Each section header is denoted by square brackets, and is followed by the key/value pairs. For example, to set the run_type key of the [Main] section to the value trainFF, your config.ini file would include the lines:
[Main]
run_type = trainFF
PyAMFF also requires a fpParas.dat file to specifiy the values for fingerprint calculations. The fpParas.dat should be in the following format:
#type centralElement neighborElement eta Rs
G1 H H 0.05 0.0
G1 H Pd 0.05 0.0
G1 Pd Pd 0.05 0.0
#type centralElement neighborElement1 neighborElement2 eta zeta gamma theta
G2 Pd Pd Pd 0.02 100.0 1.0 0.5
Lastly, your images must be in a trajectory file names train.traj.
There are specific options for each method, and a set of general options which are shared between methods.
Main: General settings.
Parralelization: Settings for parallelization of calculations.
Fingerprints: Settings for fingerprints.
MachineLearningModel: Choose which machine learning model to train.
LossFunction: the loss functions available.
Optimizer: Settings for optimization.
Debug: Debug Settings.