Dataset
JARVIS_ALIGNN_FF
Species content of dataset
| 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 (1.55%) Ar (0.03%) As (0.96%) Au (0.63%) B (1.39%) Ba (1.7%) Be (1.24%) Bi (0.77%) Br (1.27%) C (2.12%) Ca (1.08%) 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 (0.87%) Gd (0.0%) Ge (1.0%) H (3.47%) He (0.01%) Hf (0.47%) Hg (0.44%) Ho (0.43%) I (1.12%) In (0.7%) Ir (0.5%) K (1.18%) Kr (0.02%) La (0.36%) Li (2.98%) Lu (0.25%) Mg (1.47%) Mn (1.73%) Mo (0.75%) N (1.95%) Na (1.45%) Nb (0.67%) Nd (0.48%) Ne (0.01%) Ni (1.32%) Np (0.06%) O (21.33%) 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 (0.1%) Rb (0.9%) Re (0.15%) Rh (0.69%) Ru (0.51%) S (3.9%) Sb (1.04%) Sc (0.54%) Se (2.13%) Si (1.75%) 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 (0.94%) 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 | 304,146 |
| Number of Atoms | 3,178,329 |
| Publication Link | https://doi.org/10.1039/D2DD00096B |
| Data Source Link | https://ndownloader.figshare.com/files/38522315 |
| Other Links |
https://github.com/usnistgov/alignn https://jarvis.nist.gov/ |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_720rbshv96l1_0 |
| Downloads | 1 |
| Files | colabfitspec.json |
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.