Table 2 Properties of bulk Pt, compared with experimental measurements and calculations using DFT, the SGP model, and the ReaxFF model45: the lattice constant a (Å); the bulk modulus B (GPa); and the elastic constants C11, C12, and C44 (GPa)

From: Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt

Property

Experiment

DFT

SGP

ReaxFF

a

3.923

3.968

3.970 (0.1)

3.947 (0.6)

B

280.1

248.0

258.2 (4.1)

240.4 (−3.1)

C11

348.7

314.5

323.2 (2.8)

332.0 (5.6)

C12

245.8

214.8

225.7 (5.1)

194.6 (−9.4)

C44

73.4

64.9

68.9 (6.2)

194.6 (199.8)

  1. Percent errors relative to DFT are reported in parentheses for the SGP and ReaxFF models.