Dataset

rMD17


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Name :
rMD17
Extended ID :
rMD17__Christensen-Lilienfeld__DS_8rafgy0ly6bt_0
ColabFit ID :
DS_8rafgy0ly6bt_0
Files :
colabfitspec.json
Description :
A dataset of 10 molecules (aspirin, azobenzene, benzene, ethanol, malonaldehyde, naphthalene, paracetamol, salicylic, toluene, uracil) with 100,000 structures calculated for each at the PBE/def2-SVP level of theory using ORCA. Based on the MD17 dataset, but with refined measurements.
Authors :
Anders S. Christensen, O. Anatole von Lilienfeld
DOI :
10.60732/682fe04a https://commons.datacite.org/doi.org/10.60732/682fe04a https://doi.datacite.org/dois/10.60732%2F682fe04a https://doi.org/10.60732/682fe04a Cite as: Christensen, A. S., and Lilienfeld, O. A. "rMD17." ColabFit, 2023. https://doi.org/10.60732/682fe04a.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
999,906
Num. Atoms :
15,598,381
Downloads :
148
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (43.59%) H (44.23%) N (3.21%) O (8.97%)
Methods :
DFT-PBE
Software :
ORCA 4.0.1
Publication Link :
https://doi.org/10.1088/2632-2153/abba6f
Data Source Link :
https://doi.org/10.6084/m9.figshare.12672038.v3
Other Links :
https://doi.org/10.48550/arXiv.2007.09593
Configuration Sets by Name :
Configuration Sets by ID :
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