Contents of the dataset: band.h5 -- keys are molecule indices, each molecule has the following keys: eigs: KS eigenvalues for each state coefs: KS eigenvectors for each basis set xyz: atomic positions Z: atomic species qs: mulliken point charges rotations_210611.pickle -- keys train/val/test Each set is a dict containing id -- rotation pairs rotations are 3x3 numpy arrays disks.pt -- a pretrained model for Atomic Disks predictions

2024