Add HDNNP_H2O 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: cc-by-4.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: HDNNP H2O
+---
+### <details><summary>Cite this dataset </summary>Morawietz, T., and Behler, J. _HDNNP H2O_. ColabFit, 2023. https://doi.org/10.60732/4f9f05e5</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_in2572v33lon_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+HDNNP H2O  
+### Description  
+Approximately 28,000 configurations split into 4 datasets, each using a different functional, used in the training of a high-dimensional neural network potential (HDNNP).   
+### Dataset authors  
+Tobias Morawietz, Jörg Behler  
+### Publication  
+https://doi.org/10.1073/pnas.1602375113  
+### Original data link  
+https://doi.org/10.5281/zenodo.2634097  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+14537  
+### Number of atoms  
+1523796  
+### Elements included  
+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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+oid sha256:512d63446cee01964ba83c5aaa31a806f76047b7a8aac1ca1a971e03e7fa8e5d
+size 121111276

cs/cs_0.parquet

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+oid sha256:0157e474aca53c165aae567db28f725227b5bf346d17b417e23bfaa7ffee327a
+size 7473

cs_co_map/cs_co_map_0.parquet

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+size 184946

ds.parquet

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+oid sha256:74ae0fe721827536617535b52cf0846ae1d6dffa18f5c9493c4cbd1b5bfb48a5
+size 16585