Dataset

JARVIS_MEGNet


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Name JARVIS_MEGNet
Extended ID JARVIS_MEGNet__Chen-Ye-Zuo-Zheng-Ong__DS_9yr94hhj1k33_0
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.
Calculated Property Types atomic_forces
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%)
Number of Configurations 69,234
Number of Atoms 2,070,948
Links https://ndownloader.figshare.com/files/26724977
https://doi.org/10.1021/acs.chemmater.9b01294
https://jarvis.nist.gov/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_9yr94hhj1k33_0
Files colabfitspec.json

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