Dataset

ANI-1x




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Name :
ANI-1x
ColabFit ID :
Description :
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
Authors :
Justin S. Smith, Roman Zubatyuk, Benjamin Nebgen, Nicholas Lubbers, Kipton Barros, Adrian E. Roitberg, Olexandr Isayev, Sergei Tretiak
DOI :
10.60732/dd0270c8 https://commons.datacite.org/doi.org/10.60732/dd0270c8 https://doi.datacite.org/dois/10.60732%2Fdd0270c8 https://doi.org/10.60732/dd0270c8 Cite as: Smith, J. S., Zubatyuk, R., Nebgen, B., Lubbers, N., Barros, K., Roitberg, A. E., Isayev, O., and Tretiak, S. "ANI-1x." ColabFit, 2023. https://doi.org/10.60732/dd0270c8.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
308,645
Num. Atoms :
5,229,919
Downloads :
156
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (32.96%) H (48.69%) N (10.12%) O (8.23%)
Methods :
DFT-ωB97X
Software :
Gaussian 09
Configuration Sets by Name :
Configuration Sets by ID :

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