Name: COMP6v2-wB97X-631Gd
License: CC-BY-4.0

Dataset

COMP6v2-wB97X-631Gd

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Species content of dataset

Name :

COMP6v2-wB97X-631Gd

Authors :

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

Description :

COMP6v2-wB97X-631Gd is the portion of COMP6v2 calculated at the wB97X/631Gd level of theory. COmprehensive Machine-learning Potential (COMP6) Benchmark Suite version 2.0 is an extension of the COMP6 benchmark found in the following repository: https://github.com/isayev/COMP6. COMP6v2 is a data set of density functional properties for molecules containing H, C, N, O, S, F, and Cl. It is available at the following levels of theory: wB97X/631Gd (data used to train model in the ANI-2x paper); wB97MD3BJ/def2TZVPP; wB97MV/def2TZVPP; B973c/def2mTZVP. The 6 subsets from COMP6 (ANI-MD, DrugBank, GDB07to09, GDB10to13 Tripeptides, and s66x8) are contained in each of the COMP6v2 datasets corresponding to the above levels of theory.

DOI :

https://doi.org/10.60732/cbced4c5 https://commons.datacite.org/doi.org/10.60732/cbced4c5

Cite As :

Huddleston, K., Zubatyuk, R., Smith, J., Roitberg, A., Isayev, O., Pickering, I., Devereux, C., and Barros, K. "COMP6v2-wB97X-631Gd." ColabFit, 2024. https://doi.org/10.60732/cbced4c5.

ColabFit ID :

DS_15m7etw1om8a_0

Extended ID :

COMP6v2-wB97X-631Gd__Huddleston-Zubatyuk-Smith-Roitberg-Isayev-Pickering-Devereux-Barros__DS_15m7etw1om8a_0

Date Added :

2024-04-10

License :

CC-BY-4.0

Downloads :

Num. Configurations :

157,718

Num. Atoms :

3,897,748

Calculated Property Types :

atomic_forces energy

Elements :

C (34.21%) Cl (0.62%) F (0.59%) H (50.17%) N (6.91%) O (6.19%) S (1.31%)

Methods :

DFT-ωB97X

Software :

Gaussian 09

Publication Link :

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

Data Source Link :

https://doi.org/10.5281/zenodo.10126157

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

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