---
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 EPC 2D
---
### <details><summary>Cite this dataset </summary>Wines, D., Choudhary, K., Biacchi, A. J., Garrity, F., and Tavazza, F. _JARVIS EPC 2D_. ColabFit, 2023. https://doi.org/10.60732/c7d2c9cd</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_7jji22dy5hix_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 EPC 2D  
### Description  
The JARVIS_EPC_2D dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations sourced from the JARVIS-DFT-2D dataset, rerelaxed with Quantum ESPRESSO. JARVIS is a set of tools and datasets built to meet current materials design challenges.  
### Dataset authors  
Daniel Wines, Kamal Choudhary, Adam J. Biacchi, evin F. Garrity, Francesca Tavazza  
### Publication  
https://doi.org/10.1021/acs.nanolett.2c04420  
### Original data link  
https://figshare.com/ndownloader/files/38950433  
### License  
CC-BY-4.0  
### Number of unique molecular configurations  
161  
### Number of atoms  
788  
### Elements included  
Ag, Al, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cl, Co, Cr, Cu, F, Fe, Ga, Ge, H, Hf, I, In, Ir, K, La, Li, Mg, Mo, N, Na, Nb, Ni, O, P, Pb, Pd, Pt, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Te, Ti, Tl, V, W, Y, Zn, Zr  
### Properties included  
  
<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)