Should this function be added to InteratomicBasisPotentials.jl?

cesmix-mit / AtomisticComposableWorkflows

Provide easy-to-use CESMIX-aligned case studies. Integrate the latest developments of the Julia atomistic ecosystem and state-of-the-art tools.

https://cesmix-mit.github.io/AtomisticComposableWorkflows/dev/

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Should this function be added to InteratomicBasisPotentials.jl? #15

Open emmanuellujan opened 2 years ago

emmanuellujan commented 2 years ago

function InteratomicPotentials.energy_and_force(s::AbstractSystem, p::ACE)
    B = evaluate_basis(s, p.basis_params)
    dB = evaluate_basis_d(s, p.basis_params)
    e = austrip.(B' * p.coefficients * 1u"eV")
    f = [SVector(austrip.(d' * p.coefficients .* 1u"eV/Å")...) for d in dB]
    return (; e, f)
end

MD simulations (example here) do not seem to work if it is not added.

See current implementation