Dataset

JARVIS_MEGNet




Species content of dataset



Name :
JARVIS_MEGNet
ColabFit ID :
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.
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
Other Links :
Configuration Sets by Name :
Configuration Sets by ID :

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.