Datasets:

colabfit
/

JARVIS_ALIGNN_FF

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: JARVIS ALIGNN FF

Cite this dataset
Choudhary, K., DeCost, B., Major, L., Butler, K., Thiyagalingam, J., and Tavazza, F. JARVIS ALIGNN FF. ColabFit, 2023. https://doi.org/10.60732/45deafd8

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_720rbshv96l1_0

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Dataset Name

JARVIS ALIGNN FF

Description

The JARVIS_ALIGNN_FF dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset is a subset of the JARVIS DFT dataset, filtered to contain just the first, last, middle, maximum energy and minimum energy structures. Additionally, calculation run snapshots are filtered for uniqueness, and the dataset contains only perfect structures. DFT energies, stresses and forces in this dataset were used to train an atomisitic line graph neural network (ALIGNN)-based FF model. JARVIS is a set of tools and datasets built to meet current materials design challenges.

Dataset authors

Kamal Choudhary, Brian DeCost, Lily Major, Keith Butler, Jeyan Thiyagalingam, Francesca Tavazza

Publication

https://doi.org/10.1039/D2DD00096B

Original data link

https://ndownloader.figshare.com/files/38522315

License

CC-BY-4.0

Number of unique molecular configurations

304146

Number of atoms

3178329

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

energy, atomic forces, cauchy stress

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 Choudhary, K., DeCost, B., Major, L., Butler, K., Thiyagalingam, J., and Tavazza, F. JARVIS ALIGNN FF. ColabFit, 2023. https://doi.org/10.60732/45deafd8