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 Calculated Property Types: 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%) Methods: DFT-PBE Software: VASP Number of Configurations: 214,267 Number of Atoms: 3,168,298 Publication Link: https://doi.org/10.1002/advs.202100566 Data Source Link: https://zenodo.org/records/8381476 Other Links: http://www.carolinamatdb.org/ https://github.com/IntelLabs/matsciml