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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
---
### <details><summary>Cite this dataset </summary>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</details>
#### 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_eyo7scxvrfq0_0
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
<br><hr>
# 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
<br>
<hr>
# 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).
<br>
#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)
- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)
- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)
- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)
- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)
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