qm9_data.npz
Version 2 2021-07-20, 14:43
Version 1 2021-07-20, 14:34
dataset
posted on 2021-07-20, 14:43 authored by Nicholas BrowningNicholas BrowningQM9 Dataset in a single NPZ-file format for easy parsing.
Original QM9 data (see: https://www.nature.com/articles/sdata201422) has been parsed using a python script located here: TODO
Data can be loaded as follows:
import numpy as np
qm9 = np.load(path_to_file, allow_pickle=True)
print (data.files) for all stored properties.
Original QM9 data (see: https://www.nature.com/articles/sdata201422) has been parsed using a python script located here: TODO
Data can be loaded as follows:
import numpy as np
qm9 = np.load(path_to_file, allow_pickle=True)
coords = data['coordinates']
nuclear_charges = data['charges']
elements = data['elements']
energies = np.array(data['H_atomization'])
Cvs = np.array(data['Cv']) print (data.files) for all stored properties.
