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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: lgpl-3.0
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: DeePMD SE
---
### <details><summary>Cite this dataset </summary>Zhang, L., Han, J., Wang, H., Saidi, W. A., Car, R., and E, W. _DeePMD SE_. ColabFit, 2023. https://doi.org/10.60732/d5518670</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_k85kj1kiekip_0
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
<br><hr>
# 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
<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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