Dataset

ANI-1




Species content of dataset



Name :
ANI-1
ColabFit ID :
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.
Authors :
Justin S. Smith, Olexandr Isayev, Adrian E. Roitberg
DOI :
10.60732/a57b3cb3 https://commons.datacite.org/doi.org/10.60732/a57b3cb3 https://doi.datacite.org/dois/10.60732%2Fa57b3cb3 https://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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
24,389,594
Num. Atoms :
392,138,641
Downloads :
0
Calculated Property Types :
cauchy_stress energy
Elements :
C (30.52%) H (55.32%) N (8.47%) O (5.69%)
Methods :
DFT-ωB97X
Software :
Gaussian 09
Configuration Sets by Name :
Configuration Sets by ID :

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