Data for paper "Automated Structure Discovery for Scanning Tunneling Microscopy"
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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
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Zenodo创建时间：
2024-02-21
