Datasets:

colabfit
/

COMP6v2-wB97X-631Gd

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: COMP6v2-wB97X-631Gd

Cite this dataset
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

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https://materials.colabfit.org/id/DS_15m7etw1om8a_0

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Dataset Name

COMP6v2-wB97X-631Gd

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.

Dataset authors

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

Publication

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

Original data link

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

License

CC-BY-4.0

Number of unique molecular configurations

157718

Number of atoms

3897748

Elements included

C, Cl, F, H, N, O, S

Properties included

energy, atomic forces

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

Cite this dataset 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