Dataset

ISO17_NC_2017


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Name :
ISO17_NC_2017
Extended ID :
ISO17_NC_2017__Vandermause-Xie-Lim-Owen-Kozinsky__DS_ngsaypfb9rnj_0
ColabFit ID :
DS_ngsaypfb9rnj_0
Files :
colabfitspec.json
Description :
129 molecules of composition C7O2H10 from the QM9 dataset with 5000 conformational geometries apiece. Molecular dynamics data was simulated using the Fritz-Haber Institute ab initio simulation software.
Authors :
Jonathan Vandermause, Yu Xie, Jin Soo Lim, Cameron J. Owen, Boris Kozinsky
DOI :
10.60732/ad0a0039 https://commons.datacite.org/doi.org/10.60732/ad0a0039 https://doi.datacite.org/dois/10.60732%2Fad0a0039 https://doi.org/10.60732/ad0a0039 Cite as: Vandermause, J., Xie, Y., Lim, J. S., Owen, C. J., and Kozinsky, B. "ISO17 NC 2017." ColabFit, 2023. https://doi.org/10.60732/ad0a0039.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
640,791
Num. Atoms :
12,175,029
Downloads :
103
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (36.84%) H (52.63%) O (10.53%)
Methods :
DFT-PBE+TS
Software :
FHI-aims
Publication Link :
https://proceedings.neurips.cc/paper/2017/hash/303ed4c69846ab36c2904d3ba8573050-Abstract.html
Data Source Link :
http://quantum-machine.org/datasets/
Other Links :
https://doi.org/10.1038/s41467-019-12875-2 https://doi.org/10.1038/ncomms13890 https://doi.org/10.1038/sdata.2014.22
Configuration Sets by Name :
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