Dataset
JARVIS_MEGNet
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386.7 MB
Download Dataset Parquet Files
387.8 MB
Download Dataset XYZ Files
30.9 MB
Species content of dataset
Name :
JARVIS_MEGNet
Extended ID :
ColabFit ID :
Files :
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.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
69,215
Num. Atoms :
2,070,556
Downloads :
3
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 :
Data Source Link :
Other Links :
Configuration Sets by Name :
Configuration Sets by ID :
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
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
Number of Configurations: 69,215
Number of Atoms: 2,070,556
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/
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