Name: QM-22 Glycine
License: Apache-2.0

Dataset

QM-22_Glycine

Download Original Data Files 20.7 MB

Download Dataset Parquet Files 44.5 MB

Download Dataset XYZ Files 29.1 MB

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View the QM-22 family of datasets

Species content of dataset

Name :

QM-22_Glycine

Authors :

Joel M. Bowman, Jeffrey Li, Chen Qu, Riccardo Conte, Paul L. Houston

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.

DOI :

https://doi.org/10.60732/9771a0c2 https://commons.datacite.org/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.

ColabFit ID :

DS_72dnci6w4f0s_0

Extended ID :

QM-22_Glycine__Bowman-Li-Qu-Conte-Houston__DS_72dnci6w4f0s_0

Date Added :

2025-07-01

License :

Apache-2.0

Downloads :

133

Num. Configurations :

70,099

Num. Atoms :

700,990

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

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