Dataset

rMD17



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Name rMD17
Extended ID rMD17_ChristensenLilienfeld__DS_8rafgy0ly6bt_0
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
Elements C (43.59%)
H (44.23%)
O (8.97%)
N (3.21%)
Number of Data Objects 999,988
Number of Configurations 999,988
Number of Atoms 15,599,712
Links https://doi.org/10.48550/arXiv.2007.09593
https://doi.org/10.6084/m9.figshare.12672038.v3
Configuration Sets by Name azobenzene — Azobenzene rmd17 configurations
benzene — Benzene rmd17 configurations
aspirin — Aspirin rmd17 configurations
ethanol — Ethanol rmd17 configurations
malonaldehyde — Malonaldehyde rmd17 configurations
naphthalene — Naphthalene rmd17 configurations
paracetamol — Paracetamol rmd17 configurations
salicylic — Salicylic rmd17 configurations
toluene — Toluene rmd17 configurations
uracil — Uracil rmd17 configurations
Configuration Sets by ID CS_9j65w4rhkzdu_0
CS_hyf0n7p04e8e_0
CS_ulasvsehtqq1_0
CS_ujerchtpoxjr_0
CS_075is9x8qms1_0
CS_f4gwvwlov589_0
CS_f9uzr69v4nr0_0
CS_4fdcnn71h8ol_0
CS_ibe8ettgrm76_0
CS_tn4f61b7w072_0
Data Objects Too many to display
ColabFit ID DS_8rafgy0ly6bt_0
Files colabfitspec.json

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