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--- |
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configs: |
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- config_name: default |
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data_files: "co/*.parquet" |
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- config_name: info |
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data_files: "ds.parquet" |
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- config_name: configuration_sets |
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data_files: "cs/*.parquet" |
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- config_name: config_set_mapping |
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data_files: "cs_co_map/*.parquet" |
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license: lgpl-3.0 |
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tags: |
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- molecular dynamics |
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- mlip |
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- interatomic potential |
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pretty_name: DeePMD SE |
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--- |
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### <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> |
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#### This dataset has been curated and formatted for the ColabFit Exchange |
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#### This dataset is also available on the ColabFit Exchange: |
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https://materials.colabfit.org/id/DS_k85kj1kiekip_0 |
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#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. |
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https://materials.colabfit.org |
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<br><hr> |
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# Dataset Name |
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DeePMD SE |
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### Description |
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127,000 configurations from a dataset used to benchmark and train a modified DeePMD model called DeepPot-SE, or Deep Potential - Smooth Edition |
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### Dataset authors |
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Linfeng Zhang, Jiequn Han, Han Wang, Wissam A. Saidi, Roberto Car, Weinan E |
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### Publication |
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https://papers.nips.cc/paper_files/paper/2018/file/e2ad76f2326fbc6b56a45a56c59fafdb-Paper.pdf |
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### Original data link |
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https://www.aissquare.com/datasets/detail?pageType=datasets&name=deepmd-se-dataset |
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### License |
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LGPL-3.0-only |
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### Number of unique molecular configurations |
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126631 |
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### Number of atoms |
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26210897 |
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### Elements included |
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Al, C, Co, Cr, Cu, Fe, Ge, H, Mn, Mo, N, Ni, O, Pt, S, Si, Ti |
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### Properties included |
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energy, atomic forces, cauchy stress |
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<br> |
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<hr> |
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# Usage |
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- `ds.parquet` : Aggregated dataset information. |
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- `co/` directory: Configuration rows each include a structure, calculated properties, and metadata. |
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- `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. |
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- `cs_co_map/` directory : The mapping of configurations to configuration sets (if defined). |
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<br> |
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#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files: |
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- [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet) |
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- [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema) |
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- [Configuration schema](https://materials.colabfit.org/docs/configuration_schema) |
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- [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema) |
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- [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema) |
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