ASE calculator refactor and jit dipole models

[davkovacs]

No description provided.

[ilyes319]

We should add the variance and mean to the properties for writing issues.

[davkovacs]

We should add the variance and mean to the properties for writing issues.

Done in the above commit, I think it is ready to merge (if you verify that there is not performance difference to the previous calculator. )

[ilyes319]

Better to compute the mean and variance of the forces on the GPU and then transfer that one time to cpu.

[bernstei]

Note that there are things like HAL that need the full list of forces and/or energies to compute the bias.

[ilyes319]

That's a good point. Maybe add a flag to enable it.

[davkovacs]

After discussing with Cas we agreed that it is sufficient to return the mean and variance of energies and forces, it shouldn't be necessary to return the output force for all models in a committee for HAL.

[gabor1]

The maximum difference could also be useful.

…

On 9 May 2023, at 15:16, davkovacs ***@***.***> wrote: After discussing with Cas we agreed that it is sufficient to return the mean and variance of energies and forces, it shouldn't be necessary to return the output force for all models in a committee for HAL. — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you are subscribed to this thread.

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[bernstei]

After discussing with Cas we agreed that it is sufficient to return the mean and variance of energies and forces, it shouldn't be necessary to return the output force for all models in a committee for HAL.

Are you sure? This is my bias force expression from ACEHAL. Can it really be refactored into something that doesn't depend on each energy and force separately?

            F_bias = np.mean([(E_comm_member - E) * (F_comm_member - F) for E_comm_member, F_comm_member in zip(Es, Fs)], axis=0)
            F_bias /= E_bias

[davkovacs]

Thanks @bernstei I clarified again with Cas and have changed to return all committee forces.