Datasets:

colabfit
/

23-Single-Element-DNPs_RSCDD_2023-Zr

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-3.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: 23-Single-Element-DNPs RSCDD 2023-Zr

Cite this dataset
Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Zr. ColabFit, 2023. https://doi.org/10.60732/efb626b6

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_h9w8v7289utq_0

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Dataset Name

23-Single-Element-DNPs RSCDD 2023-Zr

Description

Configurations of Zr from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.

Dataset authors

Christopher M. Andolina, Wissam A. Saidi

Publication

https://doi.org/10.1039/D3DD00046J

Original data link

https://github.com/saidigroup/23-Single-Element-DNPs

License

GPL-3.0-only

Number of unique molecular configurations

4637

Number of atoms

80393

Elements included

Properties included

energy, atomic forces, cauchy stress

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 Andolina, C. M., and Saidi, W. A. 23-Single-Element-DNPs RSCDD 2023-Zr. ColabFit, 2023. https://doi.org/10.60732/efb626b6