Add 23-Single-Element-DNPs_RSCDD_2023-Kr 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: gpl-3.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: 23-Single-Element-DNPs RSCDD 2023-Kr
+---
+### <details><summary>Cite this dataset </summary>Andolina, C. M., and Saidi, W. A. _23-Single-Element-DNPs RSCDD 2023-Kr_. ColabFit, 2023. https://doi.org/10.60732/6a060a77</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_omnl1yy49sdh_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+23-Single-Element-DNPs RSCDD 2023-Kr  
+### Description  
+Configurations of Kr from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.  
+### Dataset authors  
+Christopher M. Andolina, Wissam A. Saidi  
+### Publication  
+https://doi.org/10.1039/D3DD00046J  
+### Original data link  
+https://github.com/saidigroup/23-Single-Element-DNPs  
+### License  
+GPL-3.0-only  
+### Number of unique molecular configurations  
+2875  
+### Number of atoms  
+95033  
+### Elements included  
+Kr  
+### 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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+size 3661850

cs/cs_0.parquet

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+size 7961

cs_co_map/cs_co_map_0.parquet

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+size 37363

ds.parquet

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+size 18680