Dataset

JARVIS_TinNet_N


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Name :
JARVIS_TinNet_N
Extended ID :
JARVIS_TinNet_N__Wang-Pillai-Wang-Achenie-Xin__DS_ffsgl0wufoft_0
ColabFit ID :
DS_ffsgl0wufoft_0
Files :
colabfitspec.json
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.
Num. Configurations :
329
Num. Atoms :
6,251
Downloads :
20
Calculated Property Types :
adsorption_energy 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%)
Methods :
DFT-rPBE
Software :
VASP
Publication Link :
https://doi.org/10.1038/s41467-021-25639-8
Data Source Link :
https://figshare.com/ndownloader/files/40934285
Other Links :
https://jarvis.nist.gov/ https://github.com/hlxin/tinnet/tree/master
Configuration Sets by Name :
Configuration Sets by ID :
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