Dataset

ANI-2x-B973c-def2mTZVP

Download Original Data Files 4.9 GB

Download Dataset Parquet Files 10.5 GB

Species content of dataset

Name :

ANI-2x-B973c-def2mTZVP

Extended ID :

ANI-2x-B973c-def2mTZVP__Huddleston-Zubatyuk-Smith-Roitberg-Isayev-Pickering-Devereux-Barros__DS_gjr8gi1tb8wh_0

ColabFit ID :

DS_gjr8gi1tb8wh_0

Files :

colabfitspec.json

Description :

ANI-2x-B973c-def2mTZVP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containing H, C, N, O, S, F, and Cl. This portion of ANI-2x was calculated in ORCA at the B973c level of theory using the def2m-TZVP basis set. Configuration sets are divided by number of atoms per structure. Force corrections and dipoles are recorded in the metadata.

Authors :

Kate Huddleston, Roman Zubatyuk, Justin Smith, Adrian Roitberg, Olexandr Isayev, Ignacio Pickering, Christian Devereux, Kipton Barros

DOI :

10.60732/d4e67cf8 https://commons.datacite.org/doi.org/10.60732/d4e67cf8 https://doi.datacite.org/dois/10.60732%2Fd4e67cf8 https://doi.org/10.60732/d4e67cf8 Cite as: Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "ANI-2x-B973c-def2mTZVP." ColabFit, 2024. https://doi.org/10.60732/d4e67cf8.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

9,642,825

Num. Atoms :

146,644,476

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

C (28.42%) Cl (0.69%) F (0.8%) H (48.13%) N (10.65%) O (8.54%) S (2.78%)

Methods :

DFT-B973c

Software :

ORCA 4.2.1

Publication Link :

https://doi.org/10.1021/acs.jctc.0c00121

Data Source Link :

https://doi.org/10.5281/zenodo.10108942

Configuration Sets by Name :

Configuration Sets by ID :

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