Name: Vector-QM24 DMC
License: CC-BY-4.0

Dataset

Vector-QM24_DMC

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Species content of dataset

Name :

Vector-QM24_DMC

Authors :

Danish Khan, Anouar Benali, Scott Y. H. Kim, Guido Falk von Rudorff, O. Anatole von Lilienfeld

Description :

Lowest-energy structures with up to 4 heavy atoms from Vector-QM24 (VQM24) with properties calculated using diffusion quantum Monte Carlo (DMC) after DFT optimization. Vector-QM24 is a quantum chemistry dataset of ~836 thousand small organic and inorganic molecules. Dataset covers all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (p-block) atoms: C, N, O, F, Si, P, S, Cl, Br.

DOI :

https://doi.org/None https://commons.datacite.org/doi.org/None

Cite As :

Khan, D., Benali, A., Kim, S. Y. H., Rudorff, G. F., and Lilienfeld, O. A. "Vector-QM24 DMC." ColabFit, 2025. https://doi.org/None.

ColabFit ID :

DS_dbso1owsqbwv_0

Extended ID :

Vector-QM24_DMC__Khan-Benali-Kim-Rudorff-Lilienfeld__DS_dbso1owsqbwv_0

Date Added :

2025-11-03

License :

CC-BY-4.0

Downloads :

Num. Configurations :

10,780

Num. Atoms :

79,933

Calculated Property Types :

energy

Elements :

Br (1.78%) C (10.56%) Cl (1.78%) F (1.79%) H (47.09%) N (7.52%) O (4.84%) P (8.36%) S (6.03%) Si (10.26%)

Methods :

DMC-PBE0-ccECP

Software :

QMCPACK

Publication Link :

https://doi.org/10.1038/s41597-025-05428-4

Data Source Link :

https://doi.org/10.5281/zenodo.15442257

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