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. 2018 May 8;5:180082. doi: 10.1038/sdata.2018.82

Table 2. Mean absolute error (MAE) and root-mean-squared error (RMSE) in a, b and c crystallographic directions computed for all materials in our database with respect to experimental data (ICSD data).

  #Mats. MAE (a) MAE (b) MAE (c) RMSE (a) RMSE (b) RMSE (c)
To facilitate comparison between the functionals, both MAE and RMSE have been computed for all materials, only for predicted vdW bonded materials and only for predicted non-vdW bonded materials, using Material’s project PBE and JARVIS-DFT OPT functional.              
OPT (All) 10052 0.11 0.11 0.18 0.29 0.30 0.58
PBE (All) 10052 0.13 0.14 0.23 0.30 0.29 0.61
OPT (vdW) 2241 0.20 0.21 0.44 0.44 0.44 0.99
PBE (vdW) 2241 0.26 0.29 0.62 0.45 0.51 1.09
OPT (non-vdW) 7811 0.08 0.08 0.11 0.23 0.24 0.39
PBE (non-vdW) 7811 0.09 0.09 0.12 0.22 0.25 0.36