Use descriptor-space mapping in ASE

[FromColleWithLove]

Hello,

I would like to use the exact mapping of a ACE B2 + Dot Product Gaussian Process as a calculator for the ASE MD engine, to do evaluation of some properties for model evaluation.

In the tutorials I can surely find how to import and use it in LAMMPS but I could not understand whether it is possible to use it for ASE MD. I got a little confused by the code on MGP and whether it refers to the spline method or the exact summation method...

A hand here would be very helpful!

[jonpvandermause]

Hi, we don't have support for this out of the box unfortunately. We only have an ASE calculator implemented for the full unmapped SGP (code here).

One thing you can try is using one of ASE's lammps calculators in combination with the flare pair style.