Datasets:

colabfit
/

DeePMD_SE

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: lgpl-3.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: DeePMD SE

Cite this dataset
Zhang, L., Han, J., Wang, H., Saidi, W. A., Car, R., and E, W. DeePMD SE. ColabFit, 2023. https://doi.org/10.60732/d5518670

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_k85kj1kiekip_0

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Dataset Name

DeePMD SE

Description

127,000 configurations from a dataset used to benchmark and train a modified DeePMD model called DeepPot-SE, or Deep Potential - Smooth Edition

Dataset authors

Linfeng Zhang, Jiequn Han, Han Wang, Wissam A. Saidi, Roberto Car, Weinan E

Publication

https://papers.nips.cc/paper_files/paper/2018/file/e2ad76f2326fbc6b56a45a56c59fafdb-Paper.pdf

Original data link

https://www.aissquare.com/datasets/detail?pageType=datasets&name=deepmd-se-dataset

License

LGPL-3.0-only

Number of unique molecular configurations

126631

Number of atoms

26210897

Elements included

Al, C, Co, Cr, Cu, Fe, Ge, H, Mn, Mo, N, Ni, O, Pt, S, Si, Ti

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 Zhang, L., Han, J., Wang, H., Saidi, W. A., Car, R., and E, W. DeePMD SE. ColabFit, 2023. https://doi.org/10.60732/d5518670