Dataset

QM-22_Glycine


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Name :
QM-22_Glycine
Extended ID :
QM-22_Glycine__Bowman-Li-Qu-Conte-Houston__DS_72dnci6w4f0s_0
ColabFit ID :
DS_72dnci6w4f0s_0
Files :
colabfitspec.json
Description :
The Glycine set of the QM-22 datasets. QM-22 consists of CHON molecules of 4-15 atoms, developed in counterpoint to the MD17 dataset, run at higher total energies (above 500 K) and with a broader configuration space.
Authors :
Joel M. Bowman, Jeffrey Li, Chen Qu, Riccardo Conte, Paul L. Houston
DOI :
10.60732/9771a0c2 https://commons.datacite.org/doi.org/10.60732/9771a0c2 https://doi.datacite.org/dois/10.60732%2F9771a0c2 https://doi.org/10.60732/9771a0c2 Cite as: Bowman, J. M., Li, J., Qu, C., Conte, R., and Houston, P. L. "QM-22 Glycine." ColabFit, 2025. https://doi.org/10.60732/9771a0c2.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
70,099
Num. Atoms :
700,990
Downloads :
132
Calculated Property Types :
atomic_forces energy
Elements :
C (20.0%) H (50.0%) N (10.0%) O (20.0%)
Methods :
DFT-B3LYP
Software :
MOLPRO
Publication Link :
https://doi.org/10.1063/5.0037175
Data Source Link :
https://github.com/jmbowma/QM-22
Other Links :
https://doi.org/10.1063/5.0089200
Configuration Sets by Name :
Configuration Sets by ID :
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