ACE Descriptor

[zoehengyi668]

May I ask do we have a non-averaged version of ace descriptor?
Because the averaged structural descriptor may loose some information:

descriptors = []
config_types = []
for atoms in dataset
descriptor = zeros(length(basis))
for i in 1:length(atoms)
descriptor += site_energy(basis, atoms, i)
end
descriptor /= length(atoms)
push!(descriptors, descriptor)
push!(config_types, atoms.data["config_type"].data)
end

Thank you!!

[cortner]

Is this what you are looking for?

ACEpotentials.jl/src/descriptor.jl

Line 34 in 6b95848

function site_descriptors(system::AbstractSystem, model::ACEPotential;