Dataset

JARVIS_TinNet_N



Dataset Downloads Coming Soon

Name JARVIS_TinNet_N
Extended ID JARVIS_TinNet_N__Wang-Pillai-Wang-Achenie-Xin__DS_ffsgl0wufoft_0
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.
Authors Shih-Han Wang
Hemanth Somarajan Pillai
Siwen Wang
Luke E. K. Achenie
Hongliang Xin
DOI 10.60732/81faec41
https://commons.datacite.org/doi.org/10.60732/81faec41
https://doi.datacite.org/dois/10.60732%2F81faec41
https://doi.org/10.60732/81faec41

Cite as: 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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types adsorption_energy
atomic_forces
cauchy_stress
Elements Ag (0.35%)
Au (1.01%)
Cd (0.13%)
Co (3.07%)
Cr (1.63%)
Cu (3.15%)
Fe (2.58%)
H (5.26%)
Hf (0.13%)
Ir (3.26%)
Mn (1.02%)
Mo (1.2%)
N (5.26%)
Nb (0.26%)
Ni (2.86%)
O (5.26%)
Os (2.24%)
Pd (2.66%)
Pt (45.32%)
Re (0.7%)
Rh (3.84%)
Ru (3.18%)
Sc (0.06%)
Tc (1.34%)
V (1.15%)
W (0.5%)
Zn (2.56%)
Number of Configurations 329
Number of Atoms 6,251
Links https://figshare.com/ndownloader/files/40934285
https://doi.org/10.1038/s41467-021-25639-8
https://jarvis.nist.gov/
https://github.com/hlxin/tinnet/tree/master
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_ffsgl0wufoft_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.