Datasets:

colabfit
/

GFN-xTB_JCIM_2021

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: gpl-3.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: GFN-xTB JCIM 2021

Cite this dataset
Komissarov, L., and Verstraelen, T. GFN-xTB JCIM 2021. ColabFit, 2023. https://doi.org/10.60732/029be1b1

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_0x8ozlt9g3y5_0

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Dataset Name

GFN-xTB JCIM 2021

Description

10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE.

Dataset authors

Leonid Komissarov, Toon Verstraelen

Publication

https://doi.org/10.1021/acs.jcim.1c01170

Original data link

https://doi.org/10.24435/materialscloud:14-4m

License

GPL-3.0

Number of unique molecular configurations

157348

Number of atoms

4021653

Elements included

Br, C, Cl, F, H, N, O, P, S, Si

Properties included

energy

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 Komissarov, L., and Verstraelen, T. GFN-xTB JCIM 2021. ColabFit, 2023. https://doi.org/10.60732/029be1b1