Add JARVIS_TinNet_N files

README.md

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+---
+configs:
+- config_name: default
+  data_files: "co/*.parquet"
+- config_name: info
+  data_files: "ds.parquet"
+license: cc-by-4.0
+tags:
+- molecular dynamics
+- mlip
+- interatomic potential
+pretty_name: JARVIS TinNet N
+---
+### <details><summary>Cite this dataset </summary>Wang, S., Pillai, H. S., Wang, S., Achenie, L. E. K., and Xin, H. _JARVIS TinNet N_. ColabFit, 2023. https://doi.org/10.60732/81faec41</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_ffsgl0wufoft_0  
+#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
+https://materials.colabfit.org
+<br><hr>  
+# Dataset  Name  
+JARVIS TinNet N  
+### Description  
+The JARVIS_TinNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the TinNet-N dataset: a collection assembled to train a machine learning model for the purposes of assisting catalyst design by predicting chemical reactivity of transition-metal surfaces. The adsorption systems contained in this dataset consist of {100}-terminated Pt-based bimetallic surfaces doped with a third element. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.  
+### Dataset authors  
+Shih-Han Wang, Hemanth Somarajan Pillai, Siwen Wang, Luke E. K. Achenie, Hongliang Xin  
+### Publication  
+https://doi.org/10.1038/s41467-021-25639-8  
+### Original data link  
+https://figshare.com/ndownloader/files/40934285  
+### License  
+CC-BY-4.0  
+### Number of unique molecular configurations  
+329  
+### Number of atoms  
+6251  
+### Elements included  
+Ag, Au, Cd, Co, Cr, Cu, Fe, H, Hf, Ir, Mn, Mo, N, Nb, Ni, O, Os, Pd, Pt, Re, Rh, Ru, Sc, Tc, V, W, Zn  
+### Properties included  
+adsorption 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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+version https://git-lfs.github.com/spec/v1
+oid sha256:21f6a4be6482488e7bf494421f069d1e9e75abddcfd8165a009c685727084329
+size 152499

ds.parquet

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+version https://git-lfs.github.com/spec/v1
+oid sha256:3ccf341c1c5ab0f38113b1665331bda8ff772591190e9dc66ec01581c9250439
+size 18869