Closed ameya98 closed 1 year ago
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
Thank you so much for your help!
In schnetpack's QM9 task, the input has the relative position vectors
r_ij
which are used to compute the relative distancesd_ij
. However, in this repository I see that only the distances are provided. Is there a way to obtain the position vectors as well?