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ACEsuit / ACE.jl

Parameterisation of Equivariant Properties of Particle Systems
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WIP: ACE with outer nonlinearity #40

Closed andresrossb closed 2 years ago

cortner commented 3 years ago

Is this something I should start looking at or is it too early?

andresrossb commented 3 years ago

Is this something I should start looking at or is it too early?

It's still a little early. The Finnis Sinclair model works with site energies, but it still requires some work for energies and forces.

cortner commented 3 years ago

Hi Andres - should we maybe try to work together to move this over to the v0.12 branch?

I also had a question there. Could it be helpful if I allow the linear model parameters to be a matrix rather than a vector? I see that as having two advantages: (1) I can produce multiple properties; (2) it might singificantly simplify your FS model.

What do you think?

cortner commented 2 years ago

@andresrossb happy for me to delete this?