Published February 22, 2024 | Version v1
Dataset Open

Revised QM9 dataset

Creators

  • 1. ROR icon University of Toronto
  • 2. ROR icon Vector Institute

Description

Revised QM9 dataset with properties calculated using aPBE0 in the cc-pVTZ basis set.

The atomic coordinates, atomic numbers, chemical symbols, total energies, atomization energies, MO energies, homos, lumos, dipoles moment norms are in the arrays "coords", "charges", "elements", "energies", "atomization", "moenergies", "homo", "lumo", "dipole" respectively.
Density matrices will be uploaded soon.

Usage example :
 

import numpy as np
data = np.load('revQM9.npz',allow_pickle=True)
coords, q, elems, energies = data['coords'], data['charges'], data['elements'], data['energies']

Files

Files (70.7 MB)

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md5:1b0754cd6762558a072f1e61fbba6e05
70.7 MB Download

Additional details

Software

Repository URL
https://github.com/dkhan42/aPBE0
Development Status
Active