Datasets:

colabfit
/

Si_JCP_2017

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 JCP 2017

Cite this dataset
Cubuk, E. D., Malone, B. D., Onat, B., Waterland, A., and Kaxiras, E. Si JCP 2017. ColabFit, 2023. https://doi.org/10.60732/68b1a5ad

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This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_paehju6qhaym_0

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Dataset Name

Si JCP 2017

Description

A dataset of 64-atom silicon configurations in four phases: cubic-diamond, (beta)-tin, R8, and liquid. MD simulations are run at 300, 600 and 900 K for solid phases; up to 2500 K for the L phase. All relaxations performed at zero pressure. Additional configurations prepared by random distortion of crystal structures. VASP was used with a PAW pseudopotential and PBE exchange correlation. k-point mesh was optimized for energy convergence of 0.5 meV/atom and stress convergence of 0.1 kbar. The plane wave energy cutoff was set to 300 eV. To reduce the correlation between data points MD, data were thinned by using one of every 100 consecutive structures from the MD simulations at 300 K and one of every 20 structures from higher temperature MD simulations.

Dataset authors

Ekin D. Cubuk, Brad D. Malone, Berk Onat, Amos Waterland, Efthimios Kaxiras

Publication

https://doi.org/10.1063/1.4990503

Original data link

https://doi.org/10.1063/1.4990503

License

CC-BY-4.0

Number of unique molecular configurations

1110

Number of atoms

71040

Elements included

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 Cubuk, E. D., Malone, B. D., Onat, B., Waterland, A., and Kaxiras, E. Si JCP 2017. ColabFit, 2023. https://doi.org/10.60732/68b1a5ad