Datasets:

colabfit
/

NVNMD_GeTe

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: lgpl-3.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: NVNMD GeTe

Cite this dataset
Mo, P., Li, C., Zhao, D., Zhang, Y., Shi, M., Li, J., and Liu, J. NVNMD GeTe. ColabFit, 2023. https://doi.org/10.60732/c741fb0f

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_0gyf3srv7xh7_0

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Dataset Name

NVNMD GeTe

Description

Approximately 5,000 configurations of GeTe used in training of a non-von Neumann multiplication-less DNN model.

Dataset authors

Pinghui Mo, Chang Li, Dan Zhao, Yujia Zhang, Mengchao Shi, Junhua Li, Jie Liu

Publication

https://doi.org/10.1038/s41524-022-00773-z

Original data link

https://github.com/LiuGroupHNU/nvnmd

License

LGPL-3.0

Number of unique molecular configurations

5025

Number of atoms

321600

Elements included

Ge, Te

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 Mo, P., Li, C., Zhao, D., Zhang, Y., Shi, M., Li, J., and Liu, J. NVNMD GeTe. ColabFit, 2023. https://doi.org/10.60732/c741fb0f