Datasets:

colabfit
/

DAS_MLIP_CoSb_MgSb

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: DAS MLIP CoSb MgSb

Cite this dataset
Yang, H., Zhu, Y., Dong, E., Wu, Y., Yang, J., and Zhang, W. DAS MLIP CoSb MgSb. ColabFit, 2023. https://doi.org/10.60732/d28a2c1d

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https://materials.colabfit.org/id/DS_eyo7scxvrfq0_0

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Dataset Name

DAS MLIP CoSb MgSb

Description

Approximately 850 configurations of CoSb3 and Mg3Sb2 generated using a dual adaptive sampling (DAS) method for use with machine learning of interatomic potentials (MLIP).

Dataset authors

Hongliang Yang, Yifan Zhu, Erting Dong, Yabei Wu, Jiong Yang, Wenqing Zhang

Publication

https://doi.org/10.1103/PhysRevB.104.094310

Original data link

https://doi.org/10.1103/PhysRevB.104.094310

License

CC-BY-4.0

Number of unique molecular configurations

846

Number of atoms

247744

Elements included

Mg, Sb

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 Yang, H., Zhu, Y., Dong, E., Wu, Y., Yang, J., and Zhang, W. DAS MLIP CoSb MgSb. ColabFit, 2023. https://doi.org/10.60732/d28a2c1d