Datasets:

colabfit
/

Si-H-GAP_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: Si-H-GAP validation

Cite this dataset
Unruh, D., Meidanshahi, R. V., Goodnick, S. M., Csányi, G., and Zimányi, G. T. Si-H-GAP validation. ColabFit, 2023. https://doi.org/10.60732/d2f86b68

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_vywqeohskg2j_0

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Dataset Name

Si-H-GAP validation

Description

A set of validation configurations of hydrogenated liquid and amorphous silicon from the datasets for Si-H-GAP. These configurations served to augment the reference set as a final benchmark for NEP model performance.

Dataset authors

Davis Unruh, Reza Vatan Meidanshahi, Stephen M. Goodnick, Gábor Csányi, Gergely T. Zimányi

Publication

https://doi.org/10.1103/PhysRevMaterials.6.065603

Original data link

https://github.com/dgunruh/Si-H-GAP

License

CC-BY-4.0

Number of unique molecular configurations

150

Number of atoms

23000

Elements included

H, 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 Unruh, D., Meidanshahi, R. V., Goodnick, S. M., Csányi, G., and Zimányi, G. T. Si-H-GAP validation. ColabFit, 2023. https://doi.org/10.60732/d2f86b68