Datasets:

colabfit
/

Ta_PINN_2021

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: gpl-2.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: Ta PINN 2021

Cite this dataset
Lin, Y., Pun, G. P. P., and Mishin, Y. Ta PINN 2021. ColabFit, 2023. https://doi.org/10.60732/7f6cac29

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_r6c6gt2s98xm_0

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Dataset Name

Ta PINN 2021

Description

A dataset consisting of the energies of supercells containing from 1 to 250 atoms. The supercells represent energy-volume relations for 8 crystal structures of Ta, 5 uniform deformation paths between pairs of structures, vacancies, interstitials, surfaces with low-index orientations, 4 symmetrical tilt grain boundaries, γ-surfaces on the (110) and (211) fault planes, a [111] screw dislocation, liquid Ta, and several isolated clusters containing from 2 to 51 atoms. Some of the supercells contain static atomic configurations. However, most are snapshots of ab initio MD simulations at different densities, and temperatures ranging from 293 K to 3300 K. The BCC structure was sampled in the greatest detail, including a wide range of isotropic and uniaxial deformations.

Dataset authors

Yi-Shen Lin, Ganga P. Purja Pun, Yuri Mishin

Publication

https://doi.org/10.1016/j.commatsci.2021.111180

Original data link

https://doi.org/10.1016/j.commatsci.2021.111180

License

GPL-2.0

Number of unique molecular configurations

3191

Number of atoms

135706

Elements included

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 Lin, Y., Pun, G. P. P., and Mishin, Y. Ta PINN 2021. ColabFit, 2023. https://doi.org/10.60732/7f6cac29