Data for paper "Automated Structure Discovery for Scanning Tunneling Microscopy"

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