Dataset

QM-22_Methane


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Name :
QM-22_Methane
Extended ID :
QM-22_Methane__Nandi-Qu-Bowman__DS_0twwqpqjvftx_0
ColabFit ID :
DS_0twwqpqjvftx_0
Files :
colabfitspec.json
Description :
The Methane 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 :
Apurba Nandi, Chen Qu, Joel M. Bowman
DOI :
10.60732/ca55415d https://commons.datacite.org/doi.org/10.60732/ca55415d https://doi.datacite.org/dois/10.60732%2Fca55415d https://doi.org/10.60732/ca55415d Cite as: Nandi, A., Qu, C., and Bowman, J. M. "QM-22 Methane." ColabFit, 2025. https://doi.org/10.60732/ca55415d.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
9,000
Num. Atoms :
45,000
Downloads :
87
Calculated Property Types :
atomic_forces energy
Elements :
C (20.0%) H (80.0%)
Methods :
DFT-B3LYP
Software :
MOLPRO
Publication Link :
https://doi.org/10.1021/acs.jctc.9b00043
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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