Name: JARVIS MEGNet
License: NIST-PD

Dataset

JARVIS_MEGNet

Download Original Data Files 386.7 MB

Download Dataset Parquet Files 387.8 MB

Download Dataset XYZ Files 42.3 MB

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Species content of dataset

Name :

JARVIS_MEGNet

Authors :

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

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.

DOI :

https://doi.org/10.60732/b88c7676 https://commons.datacite.org/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.

ColabFit ID :

DS_9yr94hhj1k33_0

Extended ID :

JARVIS_MEGNet__Chen-Ye-Zuo-Zheng-Ong__DS_9yr94hhj1k33_0

Date Added :

2023-08-23

License :

NIST-PD

Downloads :

Num. Configurations :

69,215

Num. Atoms :

2,070,556

Calculated Property Types :

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 :

https://doi.org/10.1021/acs.chemmater.9b01294

Data Source Link :

https://ndownloader.figshare.com/files/26724977

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