Vector-QM24 (VQM24) dataset

Quantum chemistry dataset of ~836 thousand small organic and inorganic molecules.

Density Functional Theory (DFT) properties for all 784,875 conformers in local minima; 258,242 constitutional isomers (most stable conformer) and 51,072 saddle point structures are available in the DFT_all.npz, DFT_uniques.npz and DFT_saddles.npz files respectively.
Diffusion quantum Monte Carlo (DMC) data for 10,793 constitutional isomers is available in the DMC.npz file.

All molecules are ordered in the same way across every array.

Keys for accessing each property are tabulated in the paper.

Usage example :

import numpy as np

data = np.load('DFT_all.npz', allow_pickle=True)
print(data.files) #see a list of all properties

key = 'freqs'

property = data[key] #DFT vibrational frequencies of all molecules
print(property[42]) #Frequencies of molecule number 42 in the array (HSCl, Thiohypochlorous acid)

Input file samples, tools and kernel ridge regression, graph neural network models : https://github.com/dkhan42/VQM24

Atomic energies (in Hartree) used to calculate the atomization energies :