Haojie Mei,
Liang Chen,
Feifei Wang,
Guisen Liu,
Jing Hu,
Weitong Lin,
Yao Shen,
Jinfu Li,
Lingti Kong,
Version 0 of Colab Fit Dataset published 2023 via ColabFit
This dataset contains data from density functional theory calculations of various atomic configurations of pure Zr, pure Sn, and Zr-Sn alloys with different structures, defects, and compositions. Energies, forces, and stresses are calculated at the DFT level of theory. Includes 23,956 total configurations.