Dataset
JARVIS_TinNet_N
Download Dataset XYZ file
| Name | JARVIS_TinNet_N |
|---|---|
| Extended ID | JARVIS_TinNet_N_WangPillaiWangAchenieXin__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. |
| Elements |
H (5.26%) N (5.26%) Ni (2.86%) O (5.26%) Pt (45.32%) Zn (2.56%) Pd (2.66%) Fe (2.58%) Ru (3.18%) Au (1.01%) Os (2.24%) Cu (3.15%) Ir (3.26%) Mo (1.2%) Cr (1.63%) Rh (3.84%) Co (3.07%) Tc (1.34%) Re (0.7%) Ag (0.35%) Mn (1.02%) W (0.5%) V (1.15%) Cd (0.13%) Nb (0.26%) Sc (0.06%) Hf (0.13%) |
| Number of Data Objects | 329 |
| 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) |
| Data Objects | |
| ColabFit ID | DS_ffsgl0wufoft_0 |
| Files | colabfitspec.json |
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