Add NNP-Ga2O3 files

README.md

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+---
+configs:
+- config_name: info
+  data_files: "ds.parquet"
+- config_name: main
+  data_files: "co/*.parquet"
+- config_name: configuration_sets
+  data_files: "cs/*.parquet"
+- config_name: config_set_mapping
+  data_files: "cs_co_map/*.parquet"
+license: cc0-1.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: NNP-Ga2O3
+---
+### <details><summary>Cite this dataset </summary>Li, R., Liu, Z., Rohskopf, A., Gordiz, K., Henry, A., Lee, E., and Luo, T. _NNP-Ga2O3_. ColabFit, 2023. https://doi.org/10.60732/6fd38e1f</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_3qumwe2j8lib_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+NNP-Ga2O3  
+### Description  
+9,200 configurations of beta-Ga2O3, including two configuration sets. One contains DFT data for 8400 configurations simulated between temperatures of 50K - 600K. The second contains configurations with 0K simulation temperature.  
+### Dataset authors  
+Ruiyang Li, Zeyu Liu, Andrew Rohskopf, Kiarash Gordiz, Asegun Henry, Eungkyu Lee, Tengfei Luo  
+### Publication  
+https://doi.org/10.1063/5.0025051  
+### Original data link  
+https://github.com/RuiyangLi6/NNP_Ga2O3  
+### License  
+CC0-1.0  
+### Number of unique molecular configurations  
+9200  
+### Number of atoms  
+2944000  
+### Elements included  
+Ga, 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:a1063796a822ef7eb98598163b0b672585c28ff4d09701dead2f6b6c786692b7
+size 69192062

cs/cs_0.parquet

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+oid sha256:1c8dac5af31a007f7e83d4298975e8f2a298efd0335e4923b80fea746f87fc21
+size 7769

cs_co_map/cs_co_map_0.parquet

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+oid sha256:99b903f15ac379582643ab1cc92014bebf2a975167cda6335c4c6f91bda8f190
+size 116367

ds.parquet

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+size 16723