Dataset

ANI-1

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Download Dataset Parquet Files 13.3 GB

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Name :

ANI-1

Extended ID :

ANI-1__Smith-Isayev-Roitberg__DS_p4evspy1ntcs_0

ColabFit ID :

DS_p4evspy1ntcs_0

Files :

colabfitspec.json

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 :

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

Publication Link :

https://doi.org/10.1038/sdata.2017.193

Data Source Link :

https://doi.org/10.6084/m9.figshare.c.3846712.v1

Configuration Sets by Name :

Configuration Sets by ID :

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