Saving and Loading Potentials

Saving Potentials for Julia use

To save potentials for future Julia use can use

save_potential("my-potential-file.json", potential)

This will save the potential in json format. You can also use yml and yace suffixes.

The format used for saving can be either ACEmodel from acemodel function, JuLIP style potentials or ACEmd style ACEpotential.

Loading Potentials

To load potential use

potential = load_potential("my-potential-file.json")

By default this should print information about version in use when the potential was saved. E.g. like following

This potential was saved with following versions:

JuLIP v0.14.5
ACEbase v0.4.3
ACE1x v0.1.8
ACE1 v0.11.16
ACEmd v0.1.7
ACEpotentials v0.6.3
ACEfit v0.1.4

If you have problems using this potential, pin your installation to above versions.

If you have problems with the potential, you can use the given version numbers to build an installation that should have the potential working.

By default the loaded potential is in JuLIP style format. To load a new ACEmd style ACEpotential you can give keyword new_format=true

potential = load_potential("my-potential-file.json"; new_format=true)

Exporting Potentials for Other Programs

LAMMPS export is described in section ACEpotentials potentials in LAMMPS.