Add doped_CsPbI3_energetics_test 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: mit
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: doped CsPbI3 energetics test
+---
+### <details><summary>Cite this dataset </summary>Eremin, R. A., Humonen, I. S., Lazarev, A. A. K. V. D., Pushkarev, A. P., and Budennyy, S. A. _doped CsPbI3 energetics test_. ColabFit, 2023. https://doi.org/10.60732/e2e38c83</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_a2ftwj9b873a_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+doped CsPbI3 energetics test  
+### Description  
+The test set from the doped CsPbI3 energetics dataset. This dataset was created to explore the effect of Cd and Pb substitutions on the structural stability of inorganic lead halide perovskite CsPbI3. CsPbI3 undergoes a direct to indirect band-gap phase transition at room temperature. The dataset contains configurations of CsPbI3 with low levels of Cd and Zn, which were used to train a GNN model to predict the energetics of structures with higher levels of substitutions.  
+### Dataset authors  
+Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy  
+### Publication  
+https://doi.org/10.1016/j.commatsci.2023.112672  
+### Original data link  
+https://github.com/AIRI-Institute/doped_CsPbI3_energetics  
+### License  
+MIT  
+### Number of unique molecular configurations  
+60  
+### Number of atoms  
+9600  
+### Elements included  
+Cd, Cs, I, Pb, Zn  
+### Properties included  
+energy, formation 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 sha256:2a3bf16b48fb2202e775c0ad793e3c02f1c8bbbc2f90d3a0aea41d8ce03e1a9f
+size 525679

cs/cs_0.parquet

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+oid sha256:adc3c98edfe3ca7918e2a00ee833f63beb41ea1689cd2fe74f191a4fdc216fec
+size 8294

cs_co_map/cs_co_map_0.parquet

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+oid sha256:ffffeb988c94b23fda21ec121929b8946445030ddde1f4c94018d54555a5ef6c
+size 1867

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:4b54ece37cb48174662c750909ab7dc653be6aa202863cc23dad8398d7c4b0ae
+size 18295