Dataset

Vector-QM24_DMC


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Name :
Vector-QM24_DMC
Extended ID :
Vector-QM24_DMC__Khan-Benali-Kim-Rudorff-Lilienfeld__DS_dbso1owsqbwv_0
ColabFit ID :
DS_dbso1owsqbwv_0
Files :
colabfitspec.json
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.
Authors :
Danish Khan, Anouar Benali, Scott Y. H. Kim, Guido Falk von Rudorff, O. Anatole von Lilienfeld
DOI :
None https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
10,780
Num. Atoms :
79,933
Downloads :
7
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
Other Links :
https://github.com/dkhan42/VQM24
Configuration Sets by Name :
Configuration Sets by ID :
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