Add MISPR 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: MISPR
+---
+### <details><summary>Cite this dataset </summary>Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. _MISPR_. ColabFit, 2023. https://doi.org/10.60732/2b830270</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_rsao7xrpu9ig_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+MISPR  
+### Description  
+Example dataset for MISPR (Materials Informatics for Structure-Property Relationships) materials science simulation software, with DFT-calculated configuration properties for three different MISPR workflows: nuclear magnetic resonance (NMR) chemical shifts, electrostatic partial charges (ESP) and bond dissociation energies (BDE).  
+### Dataset authors  
+Rasha Atwi, Matthew Bliss, Maxim Makeev, Nav Nidhi Rajput  
+### Publication  
+https://github.com/rashatwi/mispr-dataset  
+### Original data link  
+https://doi.org/10.1038/s41598-022-20009-w  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+503  
+### Number of atoms  
+8996  
+### Elements included  
+C, Cl, F, H, N, O, P, S, Si  
+### Properties included  
+energy, 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 sha256:90d10246f08e587f452b029044c17216ba9d80a2b42e6f8d8cbd43b3e465adc0
+size 355921

cs/cs_0.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:0b13bb8fde0532d6731839f9758e860f981e14e41a48804725574a1facec6c59
+size 8067

cs_co_map/cs_co_map_0.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:a30cde3d92b5a8526491f737b63afce817d9c92fc14e39e7710fbbf459406554
+size 7482

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:85adb8c6709b26238f30c8f4c246601ed5b9338304ccdd1dd9e44afebfb53f21
+size 17273