Relative position vectors?

[ameya98]

In schnetpack's QM9 task, the input has the relative position vectors r_ij which are used to compute the relative distances d_ij. However, in this repository I see that only the distances are provided. Is there a way to obtain the position vectors as well?

[NiklasGebauer]

Hi @ameya98 ,

I made a small commit (f400b50) to support "input_modules" in the model (just like the NeuralNetworkPotential class in schnetpack). After you pulled and installed the newest version, you can add the following lines to your experiment.yaml:

model:
  input_modules:
    - _target_: schnetpack.atomistic.PairwiseDistances

Then, the model will compute the relative position vectors Rij and add it to the inputs as the very first step, just as in the schnetpack models.

Best, Niklas

[ameya98]

Thank you so much for your help!