Datasets:

colabfit
/

JARVIS_MEGNet

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: unknown
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: JARVIS MEGNet

Cite this dataset
Chen, C., Ye, W., Zuo, Y., Zheng, C., and Ong, S. P. JARVIS MEGNet. ColabFit, 2023. https://doi.org/10.60732/b88c7676

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_9yr94hhj1k33_0

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org

Dataset Name

JARVIS MEGNet

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.

Dataset authors

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

Publication

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

Original data link

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

License

unknown

Number of unique molecular configurations

69215

Number of atoms

2070556

Elements included

Ac, Ag, Al, Ar, As, Au, B, Ba, Be, Bi, Br, C, Ca, Cd, Ce, Cl, Co, Cr, Cs, Cu, Dy, Er, Eu, F, Fe, Ga, Gd, Ge, H, He, Hf, Hg, Ho, I, In, Ir, K, Kr, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ne, Ni, Np, O, Os, P, Pa, Pb, Pd, Pm, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Xe, Y, Yb, Zn, Zr

Properties included

formation energy, electronic band gap

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

Cite this dataset Chen, C., Ye, W., Zuo, Y., Zheng, C., and Ong, S. P. JARVIS MEGNet. ColabFit, 2023. https://doi.org/10.60732/b88c7676