Dataset

ANI-1


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Species content of dataset


Name :
ANI-1
Authors :
Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg
Description :
ANI-1 is a dataset of 20 million conformations with calculated non-equilibrium energy values. The conformations are based on a subset of the GDB-11 dataset, each molecule containing between 1 and 8 heavy atoms, with atomic species limited to C, N and O. Configuration sets are included for standard and high energy (defined as energies greater than 275 kcal*mol-1 higher than the lowest energy conformer) conformations, and, within these, number of heavy atoms per molecule.
DOI :
https://doi.org/10.60732/a57b3cb3 https://commons.datacite.org/doi.org/10.60732/a57b3cb3
Cite As :
Smith, J. S., Isayev, O., and Roitberg, A. E. "ANI-1." ColabFit, 2024. https://doi.org/10.60732/a57b3cb3.
ColabFit ID :
DS_p4evspy1ntcs_0
Extended ID :
ANI-1__Smith-Isayev-Roitberg__DS_p4evspy1ntcs_0
Date Added :
2024-04-18
License :
CC-BY-4.0
Downloads :
129
Num. Configurations :
24,389,594
Num. Atoms :
392,138,641
Calculated Property Types :
energy
Elements :
C (30.52%) H (55.32%) N (8.47%) O (5.69%)
Methods :
DFT-ωB97X
Software :
Gaussian 09
Publication Link :
https://doi.org/10.1038/sdata.2017.193
Data Source Link :
https://doi.org/10.6084/m9.figshare.c.3846712.v1
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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