Data

The matrices for 3 target structures (to synthesize) and a database of 7165 query structures (to combine to build the target) are compressed in data.npz

Within python, it can be read like:

data = np.load("data.npz", allow_pickle=True)

where data.files will return the names of the numpy arrays (should be target_labels, target_CMs, target_ncharges, database_labels, database_CMs, database_ncharges) where CMs are the matrices (of target and database respectively) and the corresponding arrays can be accessed like:

data["target_labels"]

For more details see the documentation: https://het.as.utexas.edu/HET/Software/Numpy/reference/generated/numpy.savez.html