Datasets:

colabfit
/

SN2_JCTC_2019

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: SN2 JCTC 2019

Cite this dataset
Unke, O. T., and Meuwly, M. SN2 JCTC 2019. ColabFit, 2023. https://doi.org/10.60732/31df6835

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_3tspv1150ejj_0

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Dataset Name

SN2 JCTC 2019

Description

The SN2 dataset was generated as a partner benchmark dataset, along with the 'solvated protein fragments' dataset, for measuring the performance of machine learning models, in particular PhysNet, at describing chemical reactions, long-range interactions, and condensed phase systems. SN2 probes chemical reactions of methyl halides with halide anions, i.e. X- + CH3Y -> CH3X + Y-, and contains structures, for all possible combinations of X,Y = F, Cl, Br, I. The dataset also includes various structures for several smaller molecules that can be formed in fragmentation reactions, such as CH3X, HX, CHX or CH2X- as well as geometries for H2, CH2, CH3+ and XY interhalogen compounds. In total, the dataset provides reference energies, forces, and dipole moments for 452709 structurescalculated at the DSD-BLYP-D3(BJ)/def2-TZVP level of theory using ORCA 4.0.1.

Dataset authors

Oliver T. Unke, Markus Meuwly

Publication

https://doi.org/10.1021/acs.jctc.9b00181

Original data link

https://doi.org/10.5281/zenodo.2605341

License

CC-BY-4.0

Number of unique molecular configurations

394653

Number of atoms

2194070

Elements included

Br, C, Cl, F, H, I

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 Unke, O. T., and Meuwly, M. SN2 JCTC 2019. ColabFit, 2023. https://doi.org/10.60732/31df6835