Name: JARVIS MEGNet2
License: NIST-PD

Dataset

JARVIS_MEGNet2

Download Original Data Files 40.2 MB

Download Dataset Parquet Files 121.1 MB

Download Dataset XYZ Files 78.6 MB

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Species content of dataset

Name :

JARVIS_MEGNet2

Authors :

Chi Chen, Weike Ye, Yunxing Zuo, Chen Zheng, Shyue Ping Ong

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.

DOI :

https://doi.org/10.60732/419ba77a https://commons.datacite.org/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.

ColabFit ID :

DS_5ar73nonq6l1_0

Extended ID :

JARVIS_MEGNet2__Chen-Ye-Zuo-Zheng-Ong__DS_5ar73nonq6l1_0

Date Added :

2023-08-24

License :

NIST-PD

Downloads :

Num. Configurations :

133,407

Num. Atoms :

3,880,004

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

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