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

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emmanuellujan opened this issue Sep 20, 2022 · 0 comments

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emmanuellujan commented Sep 20, 2022

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

emmanuellujan self-assigned this

emmanuellujan mentioned this issue

Active learning refactor cesmix-mit/PotentialLearning.jl#25

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