Allegro and ASE

[schiotz]

Hi folks,

NequIP has both a LAMMPS and an ASE interface for e.g. molecular dynamics. The Allegro page only mentions LAMMPS, but is it also possible to run the model using ASE? Is it perhaps just the same driver as NequIP since Allegro is built on top of NequIP?

Best regards

Jakob

[Linux-cpp-lisp]

Hi Jakob,

Is it perhaps just the same driver as NequIP since Allegro is built on top of NequIP?

Yep, an Allegro model is for all purposes another nequip model (the framework, not the architecture) and can be used with all the same tools and adapters. The only distinction comes in with the LAMMPS plugin due to the additional parallel abilities of pair_allegro that pair_nequip lacks.

(As a result Allegro models can also be run in LAMMPS using pair_nequip, as long as you use only one rank and one GPU.)