Dataset

JARVIS_MEGNet2


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Name JARVIS_MEGNet2
Extended ID JARVIS_MEGNet2__Chen-Ye-Zuo-Zheng-Ong__DS_5ar73nonq6l1_0
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.
Calculated Property Types atomic_forces
cauchy_stress
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 (0.4%)
Yb (0.21%)
Zn (0.7%)
Zr (0.36%)
Number of Configurations 133,420
Number of Atoms 3,880,497
Links https://ndownloader.figshare.com/files/28332741
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_5ar73nonq6l1_0
Files colabfitspec.json

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