Dataset
JARVIS_MEGNet
Species content of dataset
| 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
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. |
| 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%) |
| 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/ |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_9yr94hhj1k33_0 |
| Downloads | 3 |
| Files | colabfitspec.json |
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