Dataset

JARVIS_MEGNet2


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Name :
JARVIS_MEGNet2
Extended ID :
JARVIS_MEGNet2__Chen-Ye-Zuo-Zheng-Ong__DS_5ar73nonq6l1_0
ColabFit ID :
DS_5ar73nonq6l1_0
Files :
colabfitspec.json
Description :
The JARVIS-MEGNet2 dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This subset contains 133K materials with formation energy from the 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 :
10.60732/419ba77a https://commons.datacite.org/doi.org/10.60732/419ba77a https://doi.datacite.org/dois/10.60732%2F419ba77a https://doi.org/10.60732/419ba77a Cite as: Chen, C., Ye, W., Zuo, Y., Zheng, C., and Ong, S. P. "JARVIS MEGNet2." ColabFit, 2023. https://doi.org/10.60732/419ba77a.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
133,407
Num. Atoms :
3,880,004
Downloads :
54
Calculated Property Types :
formation_energy
Elements :
Ac (0.02%) Ag (0.37%) Al (1.23%) Ar (0.0%) As (0.55%) Au (0.21%) B (1.51%) Ba (0.79%) Be (0.17%) Bi (0.57%) Br (0.72%) C (2.32%) Ca (0.77%) Cd (0.37%) Ce (0.32%) Cl (1.74%) Co (1.15%) Cr (0.59%) Cs (0.39%) Cu (0.97%) Dy (0.22%) Er (0.23%) Eu (0.15%) F (3.83%) Fe (1.59%) Ga (0.6%) Gd (0.14%) Ge (0.76%) H (5.92%) He (0.0%) Hf (0.19%) Hg (0.27%) Ho (0.22%) I (0.75%) In (0.4%) Ir (0.18%) K (0.93%) Kr (0.0%) La (0.56%) Li (2.9%) Lu (0.16%) Mg (2.61%) Mn (1.34%) Mo (0.66%) N (2.21%) Na (1.17%) Nb (0.47%) Nd (0.32%) Ne (0.0%) Ni (1.02%) Np (0.03%) O (35.73%) Os (0.11%) P (2.79%) Pa (0.01%) Pb (0.33%) Pd (0.31%) Pm (0.02%) Pr (0.29%) Pt (0.24%) Pu (0.04%) Rb (0.49%) Re (0.17%) Rh (0.27%) Ru (0.22%) S (2.98%) Sb (0.63%) Sc (0.22%) Se (1.43%) Si (1.86%) Sm (0.26%) Sn (0.63%) Sr (0.65%) Ta (0.3%) Tb (0.21%) Tc (0.04%) Te (0.68%) Th (0.09%) Ti (0.71%) Tl (0.26%) Tm (0.16%) U (0.24%) V (0.95%) W (0.41%) Xe (0.02%) Y (0.39%) Yb (0.21%) Zn (0.7%) Zr (0.36%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1021/acs.chemmater.9b01294
Data Source Link :
https://ndownloader.figshare.com/files/28332741
Other Links :
https://jarvis.nist.gov/
Configuration Sets by Name :
Configuration Sets by ID :
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