Add DeePMD_SE files

README.md

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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)  

co/co_0.parquet

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+oid sha256:91cef630fde3ec93808c391ee060e9e23ee228ad995d98f8e8f06ad2fac13154
+size 637196056

cs/cs_0.parquet

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+oid sha256:ebad29468a236fa6c9c144a5b3bad842b5f2dcb96651bf0f0b454fc0a0f7cf33
+size 8506

cs_co_map/cs_co_map_0.parquet

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+oid sha256:faed8bbb41e47cea2a01ee8a2180a5d479ed0c556d7f1c3147d47dd4f1237002
+size 1426014

ds.parquet

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+size 17152