Dataset

JARVIS_ALIGNN_FF


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Name JARVIS_ALIGNN_FF
Extended ID JARVIS_ALIGNN_FF__Choudhary-DeCost-Major-Butler-Thiyagalingam-Tavazza__DS_720rbshv96l1_0
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.
Authors Kamal Choudhary
Brian DeCost
Lily Major
Keith Butler
Jeyan Thiyagalingam
Francesca Tavazza
DOI 10.60732/45deafd8
https://commons.datacite.org/doi.org/10.60732/45deafd8
https://doi.datacite.org/dois/10.60732%2F45deafd8
https://doi.org/10.60732/45deafd8

Cite as: Choudhary, K., DeCost, B., Major, L., Butler, K., Thiyagalingam, J., and Tavazza, F. "JARVIS ALIGNN FF." ColabFit, 2023. https://doi.org/10.60732/45deafd8.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Ac (0.07%)
Ag (0.76%)
Al (1.56%)
Ar (0.03%)
As (0.96%)
Au (0.63%)
B (1.39%)
Ba (1.69%)
Be (1.24%)
Bi (0.77%)
Br (1.28%)
C (2.12%)
Ca (1.09%)
Cd (0.62%)
Ce (0.37%)
Cl (2.04%)
Co (1.64%)
Cr (0.82%)
Cs (0.0%)
Cu (1.14%)
Dy (0.43%)
Er (0.42%)
Eu (0.06%)
F (5.01%)
Fe (1.51%)
Ga (0.88%)
Gd (0.0%)
Ge (1.0%)
H (3.46%)
He (0.01%)
Hf (0.47%)
Hg (0.43%)
Ho (0.43%)
I (1.13%)
In (0.7%)
Ir (0.5%)
K (1.18%)
Kr (0.02%)
La (0.36%)
Li (2.97%)
Lu (0.25%)
Mg (1.47%)
Mn (1.73%)
Mo (0.75%)
N (1.96%)
Na (1.45%)
Nb (0.67%)
Nd (0.48%)
Ne (0.01%)
Ni (1.33%)
Np (0.06%)
O (21.29%)
Os (0.27%)
P (1.63%)
Pa (0.07%)
Pb (0.52%)
Pd (0.78%)
Pm (0.13%)
Pr (0.43%)
Pt (0.61%)
Pu (0.11%)
Rb (0.9%)
Re (0.15%)
Rh (0.69%)
Ru (0.51%)
S (3.91%)
Sb (1.04%)
Sc (0.54%)
Se (2.13%)
Si (1.76%)
Sm (0.47%)
Sn (0.97%)
Sr (0.86%)
Ta (0.49%)
Tb (0.41%)
Tc (0.17%)
Te (1.36%)
Th (0.17%)
Ti (0.95%)
Tl (0.56%)
Tm (0.33%)
U (0.38%)
V (1.18%)
W (0.46%)
Xe (0.02%)
Y (0.62%)
Yb (0.37%)
Zn (0.83%)
Zr (0.58%)
Number of Configurations 306,411
Number of Atoms 3,193,703
Links https://ndownloader.figshare.com/files/38522315
https://doi.org/10.1039/D2DD00096B
https://github.com/usnistgov/alignn
https://jarvis.nist.gov/
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_720rbshv96l1_0
Files colabfitspec.json

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