Add ISO17_NC_2017 files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+license: cc0-1.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: ISO17 NC 2017
+---
+### <details><summary>Cite this dataset </summary>Vandermause, J., Xie, Y., Lim, J. S., Owen, C. J., and Kozinsky, B. _ISO17 NC 2017_. ColabFit, 2023. https://doi.org/10.60732/ad0a0039</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_ngsaypfb9rnj_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+ISO17 NC 2017  
+### Description  
+129 molecules of composition C7O2H10 from the QM9 dataset with 5000 conformational geometries apiece. Molecular dynamics data was simulated using the Fritz-Haber Institute ab initio simulation software.  
+### Dataset authors  
+Jonathan Vandermause, Yu Xie, Jin Soo Lim, Cameron J. Owen, Boris Kozinsky  
+### Publication  
+https://proceedings.neurips.cc/paper/2017/hash/303ed4c69846ab36c2904d3ba8573050-Abstract.html  
+### Original data link  
+http://quantum-machine.org/datasets/  
+### License  
+CC0-1.0  
+### Number of unique molecular configurations  
+640791  
+### Number of atoms  
+12175029  
+### Elements included  
+C, H, O  
+### 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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+version https://git-lfs.github.com/spec/v1
+oid sha256:dd2844d7da2ebed9ea5513738d64eeeb2bc6102f160345c3ff0b16d6250f1495
+size 457357476

co/co_1.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:7524311fd59c0ab46fd06a44d53ae41fd149e64a990bb6a7fe82d76cf20da0b8
+size 276010827

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:5eef4b46be2635a73665eafbca7b833f041a0c72b93f765ecfe53d4738bef724
+size 17488