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 moleculesprint(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/VQM24Atomic energies (in Hartree) used to calculate the atomization energies : #atomic energies wB97X-D3/cc-pVDZ (PSI4 v1.7) eatomic = {'Hydrogen' : -0.5012728848846926, 'Carbon' : -37.83859584856468, 'Nitrogen' : -54.5760607136932450, 'Oxygen' : -75.0474818911551438, 'Fluorine' : -99.7031524437270917, 'Bromine' : -2574.01253635198464, 'Chlorine' : -460.13960793480203, 'Phosphorous' : -341.2510291850040858, 'Sulfur' : -398.1021030909759020, 'Silicon' : -289.3578409507016431} Wavefunctions of all 836 thousand molecules from the dataset are available as .molden files in wavefunctions.tar.gz.molden file for a specific molecule from the dataset can be found using the 'compounds' array in 'DFT_all.npz' file.For instance : the 0-th entry in the 'compounds' array of DFT_all.npz corresponds to 'SH2_0/conformer_1'Wavefunction file for this molecule will be found at 'wavefunctions/SH2_0/conformer_1.molden' after untarring wavefunctions.tar.gzMultiwfn (http://sobereva.com/multiwfn/) can be used to read the .molden wavefunction files Dataset is described in the paper : https://www.nature.com/articles/s41597-025-05428-4