Dataset

JARVIS_MEGNet


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Name :
JARVIS_MEGNet
Extended ID :
JARVIS_MEGNet__Chen-Ye-Zuo-Zheng-Ong__DS_9yr94hhj1k33_0
ColabFit ID :
DS_9yr94hhj1k33_0
Files :
colabfitspec.json
Description :
The JARVIS-MEGNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains configurations with 3D materials properties from the 2018 version of Materials Project, as used in the training of the MEGNet ML model. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Authors :
Chi Chen, Weike Ye, Yunxing Zuo, Chen Zheng, Shyue Ping Ong
DOI :
10.60732/b88c7676 https://commons.datacite.org/doi.org/10.60732/b88c7676 https://doi.datacite.org/dois/10.60732%2Fb88c7676 https://doi.org/10.60732/b88c7676 Cite as: Chen, C., Ye, W., Zuo, Y., Zheng, C., and Ong, S. P. "JARVIS MEGNet." ColabFit, 2023. https://doi.org/10.60732/b88c7676.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
69,215
Num. Atoms :
2,070,556
Downloads :
10
Calculated Property Types :
cauchy_stress electronic_band_gap formation_energy
Elements :
Ac (0.01%) Ag (0.4%) Al (0.92%) Ar (0.0%) As (0.56%) Au (0.21%) B (1.42%) Ba (0.81%) Be (0.16%) Bi (0.67%) Br (0.67%) C (1.87%) Ca (0.85%) Cd (0.32%) Ce (0.24%) Cl (1.72%) Co (0.92%) Cr (0.7%) Cs (0.33%) Cu (0.95%) Dy (0.16%) Er (0.17%) Eu (0.09%) F (4.6%) Fe (1.54%) Ga (0.44%) Gd (0.12%) Ge (0.64%) H (4.9%) He (0.0%) Hf (0.16%) Hg (0.24%) Ho (0.16%) I (0.82%) In (0.38%) Ir (0.13%) K (0.93%) Kr (0.0%) La (0.5%) Li (3.74%) Lu (0.12%) Mg (0.65%) Mn (1.45%) Mo (0.66%) N (1.85%) Na (1.3%) Nb (0.47%) Nd (0.24%) Ne (0.0%) Ni (0.98%) Np (0.02%) O (38.84%) Os (0.09%) P (3.46%) Pa (0.01%) Pb (0.29%) Pd (0.25%) Pm (0.02%) Pr (0.22%) Pt (0.2%) Pu (0.04%) Rb (0.45%) Re (0.15%) Rh (0.21%) Ru (0.18%) S (3.01%) Sb (0.68%) Sc (0.19%) Se (1.39%) Si (1.83%) Sm (0.21%) Sn (0.58%) Sr (0.57%) Ta (0.3%) Tb (0.15%) Tc (0.03%) Te (0.77%) Th (0.07%) Ti (0.84%) Tl (0.28%) Tm (0.11%) U (0.19%) V (1.13%) W (0.47%) Xe (0.02%) Y (0.35%) Yb (0.18%) Zn (0.72%) Zr (0.32%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1021/acs.chemmater.9b01294
Data Source Link :
https://ndownloader.figshare.com/files/26724977
Other Links :
https://jarvis.nist.gov/
Configuration Sets by Name :
Configuration Sets by ID :
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