---
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  
<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)