Question about training with the MD17 dataset

[Alluresmith]

Hi:
thanks for sharing the code of GemNet.
I'm having a problem with the MD17 dataset while doing experiment.
The MD17 dataset does not have “N” for self.keys = [“N”, “Z”, “R”, “F”, ‘E’] which is needed in Class DataContainer, and I noticed that subsequent code has been needing the key “N”, can you tell me how does GemNet use the MD17 dataset for training?

thanks :)

[gasteigerjo]

N is an array that has the number of atoms per molecule, in the shape [N_molecules]. E has the same shape of [N_molecules]. Z, R, and F are arrays containing per-atom data, concatenated globally across molecules, with shape [N_atoms], or [N_atoms, 3] for the force.