QM9 provides quantum chemical properties (at DFT level) for a relevant, consistent, and comprehensive chemical space of small organic molecules. This database may serve the benchmarking of existing methods, development of new methods, such as hybrid quantum mechanics/machine learning, and systematic identification of structure-property relationships.

QM9 consists of computed geometric, energetic, electronic, and thermodynamic properties for 134k stable small organic molecules made up of C, H, O, N, and F. As usual, we remove the uncharacterized molecules and provide the remaining 130,831.

To use this dataset:

import tensorflow_datasets as tfds

ds = tfds.load('qm9', split='train')
for ex in ds.take(4):
 print(ex)

See the guide for more informations on tensorflow_datasets.

We constructed the QM9Spectra(QM9S) dataset using 130K organic molecules based on the popular QM9 dataset. We firstly re-optimized molecular geometries using the Gaussian16 package (B.01 version) at B3LYP/def-TZVP level of theory. Then the molecular properties including scalars (energy, NPA charges, etc.), vectors (electric dipole, etc.), 2nd order tensors (Hessian matrix, quadrupole moment, polarizability, etc.), and 3rd order tensors (octupole moment, first hyperpolarizability, etc.) were calculated at the same level. The frequency analysis and time-dependent density functional theory (TD-DFT) were carried out at the same level to obtain the infrared, Raman, and UV-Vis spectra.Two versions of the dataset, .pt (torch_geometric version) and .csv, are provided for training and use. In addition, we also provide broadened spectra.When using this dataset, please cite to the original article's doi: https://doi.org/10.1038/s43588-023-00550-y instead of the doi provided by figshare.

AIMEl-DB: Atomic Properties for 44K small organic molecules

This dataset comprises atomic properties of 44K (44 470) molecules selected from the QM9 database. The file names are based on the same indexing system used for QM9.

This dataset includes four types of files:

.com FilesInput files for Gaussian 16. Simple-point energy calculations were carried out using the keywords# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx

.log FilesOutput files from Gaussian 16 calculation with the aformentioned parameters.

.wfx FilesWave function files from Gaussian 16 calculation. These files were used as inputs for QTAIM calculations.

.sumviz FilesOutput file from AIMAll software. The keywords used for the calculations wereaimqb -nogui -scp=false -nproc=8 -naat=4 input.wfxEach .sumviz file contains more than 30 properties based on the Quantum Theory of Atoms in Molecules (QTAIM).

.csv FilesThese files contain the results of a in-house treament of .sumviz data. They cointain two calculated atomic properties:

Total magnitude of the dipole moment, |mu|

Total magnitude of the quadrupole moment, |Q|

    and two extracted atomic properties:         3. Electronic Population, N         4. Atomic Energy, E

The aimel_merged_44k.csv presents the concatenation of the 44 470 csv Files.

Additionaly, the aimel_merged_38k.csv presents the concatenation of the 38 876 csv Files. This file corresponds to the version 1.0 of the dataset.

If you find this dataset useful, please cite the original paper:

Meza-González, B., Ramírez-Palma, D.I., Carpio-Martínez, P. et al. Quantum Topological Atomic Properties of 44K molecules. Sci Data 11, 945 (2024). https://doi.org/10.1038/s41597-024-03723-0