Datasets:

colabfit
/

JARVIS_TinNet_OH

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 OH

Cite this dataset
Wang, S., Pillai, H. S., Wang, S., Achenie, L. E. K., and Xin, H. JARVIS TinNet OH. ColabFit, 2023. https://doi.org/10.60732/401689c1

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_mk2e641eop9w_0

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Dataset Name

JARVIS TinNet OH

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-OH 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 {111}-terminated metal surfaces. 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

748

Number of atoms

13464

Elements included

Ag, Al, Au, Bi, Cd, Co, Cr, Cu, Fe, Ga, H, Hf, In, Ir, La, Mn, Mo, Nb, Ni, O, Os, Pb, Pd, Pt, Re, Rh, Ru, Sc, Sn, Ta, Ti, Tl, V, W, Y, Zn, Zr

Properties included

adsorption energy

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).

Cite this dataset Wang, S., Pillai, H. S., Wang, S., Achenie, L. E. K., and Xin, H. JARVIS TinNet OH. ColabFit, 2023. https://doi.org/10.60732/401689c1