PBC with position vectors as nodal features

[TheMightiestCarrot]

Hi, in my project i want to use ASE neighbour list as demonstrated in this tutorial:
Point inputs with periodic boundary conditions
However, i also want to add position vectors as nodal features, and i wonder whether this is even possible. In the tutorial (also in the phonosDos tutorial) there are only non-geometrical (scalar) features, so the exact positions of the nodes don't seem to matter.
How do i add position vectors as nodal features in systems with PBC?

Thank you very much!

[blondegeek]

Note that position vectors will depend on your choice of origin. The way that translation equivariance is handled in CNNs of any kind is by dealing with relative distance vectors, to including the position vectors directly will break equivariance.

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On Wed, Oct 9, 2024 at 5:52 AM TheMightiestCarrot ***@***.***> wrote: Hi, in my project i want to use ASE neighbour list as demonstrated in this tutorial: [ https://docs.e3nn.org/en/stable/guide/periodic_boundary_conditions.html](Point inputs with periodic boundary conditions) However, i also want to add position vectors as nodal features, and i wonder whether this is even possible. In the tutorial (also in the phonosDos tutorial) there are only non-geometrical (scalar) features, so the exact positions of the nodes don't seem to matter. How do i add position vectors as nodal features in systems with PBC? Thank you very much! — Reply to this email directly, view it on GitHub <#467>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AA7EGVX7FMGQG23MLGMNSHDZ2T4F5AVCNFSM6AAAAABPUEGHNCVHI2DSMVQWIX3LMV43ERDJONRXK43TNFXW4OZXGI4TIMZSGA> . You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>