Datasets:

colabfit
/

AlNiCu_AIP_2020

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: mit
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: AlNiCu AIP 2020

Cite this dataset
Onat, B., Ortner, C., and Kermode, J. R. AlNiCu AIP 2020. ColabFit, 2023. https://doi.org/10.60732/2744ff4e

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_vmnudsz7kx0a_0

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Dataset Name

AlNiCu AIP 2020

Description

This dataset is formed from two parts: single-species datasets for Al, Ni, and Cu from the NOMAD Encyclopedia and multi-species datasets that include Al, Ni and Cu from NOMAD Archive. Duplicates have been removed from NOMAD Encyclopedia data. For the multi-species data, only the last configuration steps for each NOMAD Archive record were used because the last configuration typically cooresponds with a fully relaxed configuration. In this dataset, the NOMAD unique reference access IDs are retained along with a subset of their meta information that includes whether the supplied configuration is from a converged calculation as well as the Density Functional Theory (DFT) code, version, and type of DFT functionals with the total potential energies. This dataset consists of 39.1% Al, 30.7% Ni, and 30.2% Cu and has 27,987 atomic environments in 3337 structures.

Dataset authors

Berk Onat, Christoph Ortner, James R. Kermode

Publication

https://doi.org/10.1063/5.0016005

Original data link

https://github.com/DescriptorZoo/sensitivity-dimensionality-results

License

MIT

Number of unique molecular configurations

1016

Number of atoms

4646

Elements included

Al, Cu, Ni

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 Onat, B., Ortner, C., and Kermode, J. R. AlNiCu AIP 2020. ColabFit, 2023. https://doi.org/10.60732/2744ff4e