Datasets:

colabfit
/

Al_Cu_Mg_GSFE_JMPS2019

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
  - config_name: configuration_sets
    data_files: cs/*.parquet
  - config_name: config_set_mapping
    data_files: cs_co_map/*.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: Al Cu Mg GSFE JMPS2019

Cite this dataset
Yin, B., Andric, P., and Curtin, W. A. Al Cu Mg GSFE JMPS2019. ColabFit, 2024. https://doi.org/10.60732/861da1bc

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https://materials.colabfit.org/id/DS_styimm9cal6v_0

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Dataset Name

Al Cu Mg GSFE JMPS2019

Description

Dataset from "Stress-dependence of generalized stacking fault energies":DFT calculations of generalized stacking fault energies (GSFE) for Al, Cu, and Mg.

Dataset authors

Binglun Yin, Predrag Andric, W. A. Curtin

Publication

https://doi.org/10.1016/j.jmps.2018.09.007

Original data link

https://doi.org/10.24435/materialscloud:2019.0089/v1

License

CC-BY-4.0

Number of unique molecular configurations

272

Number of atoms

3264

Elements included

Al, Cu, Mg

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 Yin, B., Andric, P., and Curtin, W. A. Al Cu Mg GSFE JMPS2019. ColabFit, 2024. https://doi.org/10.60732/861da1bc