Dataset
Carolina_Materials
Download Dataset XYZ files Download Dataset Parquet files
| Name | Carolina_Materials |
|---|---|
| Extended ID | Carolina_Materials__Zhao-Al-Fahdi-Hu-Siriwardane-Song-Nasiri-Hu__DS_r2r8k3fyb6ny_0 |
| Description | Carolina Materials contains structures used to train several machine learning models for the efficient generation of hypothetical inorganic materials. The database is built using structures from OQMD, Materials Project and ICSD, as well as ML generated structures validated by DFT. |
| Authors |
Yong Zhao Mohammed Al-Fahdi Ming Hu Edirisuriya M. D. Siriwardane Yuqi Song Alireza Nasiri Jianjun Hu |
| DOI |
10.60732/f2f98394
https://commons.datacite.org/doi.org/10.60732/f2f98394 https://doi.datacite.org/dois/10.60732%2Ff2f98394 https://doi.org/10.60732/f2f98394 Cite as: Zhao, Y., Al-Fahdi, M., Hu, M., Siriwardane, E. M. D., Song, Y., Nasiri, A., and Hu, J. "Carolina Materials." ColabFit, 2023. https://doi.org/10.60732/f2f98394. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress formation_energy |
| Elements |
Ag (0.85%) Al (1.59%) As (1.62%) Au (1.24%) B (1.74%) Ba (0.48%) Be (1.88%) Bi (0.87%) Br (2.2%) C (1.53%) Ca (0.74%) Cd (1.0%) Cl (2.32%) Co (1.45%) Cr (1.6%) Cs (0.44%) Cu (1.27%) F (2.64%) Fe (1.81%) Ga (1.47%) Ge (1.34%) H (7.54%) Hf (0.97%) Hg (0.98%) I (1.89%) In (1.04%) Ir (1.41%) K (1.51%) Li (1.91%) Mg (1.17%) Mn (1.41%) Mo (1.16%) N (1.79%) Na (2.25%) Nb (2.06%) Ni (1.65%) O (2.52%) Os (1.3%) P (1.93%) Pb (0.62%) Pd (1.2%) Po (0.01%) Pt (1.32%) Rb (0.59%) Re (1.37%) Rh (1.55%) Ru (1.37%) S (2.44%) Sb (1.33%) Sc (1.12%) Se (1.46%) Si (4.39%) Sn (1.07%) Sr (0.54%) Ta (1.12%) Tc (1.44%) Te (1.71%) Ti (3.15%) Tl (0.61%) V (2.32%) W (1.36%) Y (0.89%) Zn (1.25%) Zr (1.22%) |
| Number of Configurations | 214,280 |
| Number of Atoms | 3,168,502 |
| Links |
https://zenodo.org/records/8381476 https://doi.org/10.1002/advs.202100566 http://www.carolinamatdb.org/ https://github.com/IntelLabs/matsciml |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_r2r8k3fyb6ny_0 |
| 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.