motep grade

This command calculates the extrapolation grades for the configurations written in configurations.initial using potentials.final and configurations.training. The evaluated extrapolation grades are written in configurations.final.

Usage

motep grade motep.grade.toml

motep.grade.toml

[common]
seed = 42  # random seed

[configurations]
training = 'traning.cfg'  # original data for training
initial = 'initial.cfg'  # data to be evaluated
final = 'final.cfg'  # data with `MV_grade`

[potentials]
final = 'final.mtp'

[grade]
mode = 'neighborhood'

[grade.maxvol]
algorithm = 'maxvol'  # {'maxvol', 'exaustive'}