Fig. 5: Benchmark plots of DFT and various interatomic potentials generated by APEX. | npj Computational Materials

Fig. 5: Benchmark plots of DFT and various interatomic potentials generated by APEX.

From: APEX: an automated cloud-native material property explorer

Fig. 5

a–c Elastic constants (Cij) and isotropic moduli (Poisson ratio nuV and bulk BV, shear GV, Young’s EV moduli - see Methods) of HCP, FCC, and BCC titanium. d–f Equations of state of HCP, FCC, and BCC titanium. (Note that different potentials employ different data in their training sets leading to some discrepancies as compared with DFT here.) g–k Generalized stacking fault energies for different slip systems in HCP titanium. l Phonon spectra of HCP titanium.

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