Datasets:

colabfit
/

a-AlOx_JCP_2020

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: a-AlOx JCP 2020

Cite this dataset
Li, W., Ando, Y., and Watanabe, S. a-AlOx JCP 2020. ColabFit, 2023. https://doi.org/10.60732/96296d27

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_70btumen3361_0

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org

Dataset Name

a-AlOx JCP 2020

Description

This dataset was used for the training of an MLIP for amorphous alumina (a-AlOx). Two configurations sets correspond to i) the actual training data and ii) additional reference data. Ab initio calculations were performedwith the Vienna Ab initio Simulation Package. The projector augmented wave method was used to treat the atomic core electrons,and the Perdew-Burke-Ernzerhof functional within the generalized gradient approximation was used to describe the electron-electron interactions. The cutoff energy for the plane-wave basis set was set to 550 eV during the ab initio calculation. The obtained reference database includes the DFT energies of 41,203 structures. The supercell size of the AlOx reference structures varied from 24 to 132 atoms. K-point values are given for structures with: Al0, Al12, Al24, Al48 and Al192.

Dataset authors

Wenwen Li, Yasunobu Ando, Satoshi Watanabe

Publication

https://doi.org/10.1063/5.0026289

Original data link

https://doi.org/10.24435/materialscloud:y1-zd

License

CC-BY-4.0

Number of unique molecular configurations

123560

Number of atoms

4541194

Elements included

Al, O

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 Li, W., Ando, Y., and Watanabe, S. a-AlOx JCP 2020. ColabFit, 2023. https://doi.org/10.60732/96296d27