motep upconvert

This command up-converts an MTP potential with a higher level, a larger radial basis size, and/or more species. This enables us to retrain the potential with higher flexibility.

Usage

motep upconvert  # The default setting below is applied.

or

motep upconvert motep.upconvert.toml

motep.upconvert.toml

[potentials]
trained = 'trained.mtp'  # trained potential with, e.g., a lower level
initial = 'initial.mtp'  # untrained potential with, e.g., a higher level
final = 'final.mtp'  # upconverted potential