Add AgPd_NPJ_2021 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: AgPd NPJ 2021
+---
+### <details><summary>Cite this dataset </summary>Rosenbrock, C. W., Gubaev, K., Shapeev, A. V., Pártay, L. B., Bernstein, N., Csányi, G., and Hart, G. L. W. _AgPd NPJ 2021_. ColabFit, 2023. https://doi.org/10.60732/b0e39006</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_y5m3hunroa7x_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+AgPd NPJ 2021  
+### Description  
+The dataset consists of energies, forces and virials for DFT-VASP-generated Ag-Pd systems. The data was used to fit an active learned dataset which was used to compare MTP- and SOAP-GAP-generated potentials.  
+### Dataset authors  
+Conrad W. Rosenbrock, Konstantin Gubaev, Alexander V. Shapeev, Livia B. Pártay, Noam Bernstein, Gábor Csányi, Gus L. W. Hart  
+### Publication  
+https://doi.org/10.1038/s41524-020-00477-2  
+### Original data link  
+https://github.com/msg-byu/agpd  
+### License  
+MIT  
+### Number of unique molecular configurations  
+993  
+### Number of atoms  
+7260  
+### Elements included  
+Ag, Pd  
+### 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 sha256:321aaead168b863687a6517fe2ab3a5aa1a4dc442d0c3ab33dbeacfe00bc014b
+size 610464

cs/cs_0.parquet

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+oid sha256:01075f714cf13aed269cf8151224e7e1bfeb6efc3147a003fb15cd710f289320
+size 8284

cs_co_map/cs_co_map_0.parquet

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+oid sha256:b14063118e5c37a7a62d2ae8f3bdd0c2060c6f043cb2f19ff2f3b2b461793662
+size 22919

ds.parquet

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+oid sha256:a07845d72001ad06e3179fc5ca954270e2e2eac746eb9e3a1b7eabd6c6153dd8
+size 16773