Plotting Fukui functions MACEpolar

[titusdehaas]

Hi All,
I was wondering if the Fukui functions used in MACE-polar-1-m are becoming available at some point for the MACECalculator in ASE?
I'd like to visualize these for some simulations that i performed. Thank you!
Best,
Titus

[ilyes319]

Hey @titusdehaas,

I have just added that to the ASE MACECalculator in the develop branch. For PolarMACE models, the calculator will return the Fukui functions by default in:

calc.results["fukui_functions"]

with shape (num_atoms, 2). The two columns correspond to the spin-up/alpha and spin-down/beta Fukui functions:

fukui = calc.results["fukui_functions"]
fukui_up = fukui[:, 0]
fukui_down = fukui[:, 1]

You should be able to use them directly after any normal calculator call, for example after atoms.get_potential_energy() or atoms.get_forces().