Datasets:

colabfit
/

COLL_validation

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: COLL validation

Cite this dataset
Gasteiger, J., Giri, S., Margraf, J. T., and Günnemann, S. COLL validation. ColabFit, 2023. https://doi.org/10.60732/a1ccb643

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_1y25o4zvyfm0_0

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Dataset Name

COLL validation

Description

Validation set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140,000 random snapshots taken from these trajectories were recomputed with density functional theory (DFT). These calculations were performed with the revPBE functional and def2-TZVP basis, including D3 dispersion corrections

Dataset authors

Johannes Gasteiger, Shankari Giri, Johannes T. Margraf, Stephan Günnemann

Publication

https://doi.org/10.48550/arXiv.2011.14115

Original data link

https://doi.org/10.6084/m9.figshare.13289165.v1

License

CC-BY-4.0

Number of unique molecular configurations

9999

Number of atoms

101829

Elements included

C, H, O

Properties included

energy, atomization 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 Gasteiger, J., Giri, S., Margraf, J. T., and Günnemann, S. COLL validation. ColabFit, 2023. https://doi.org/10.60732/a1ccb643