**************** Begin of Error Analysis for the Training Data Set **************** -------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force -------------------------------------------------------------------------------------------- Bulk.xyz 1 8 0.001678 0.001678 0.000000 0.000000 EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015463 Shear.xyz 346 2768 0.000415 0.000640 0.008336 0.012865 Strain.xyz 163 1304 0.001129 0.001374 0.000021 0.000036 aIn.xyz 54 11664 0.000737 0.000796 0.007969 0.016112 aP.xyz 21 4536 0.001396 0.001407 0.019599 0.054174 aa.xyz 20 4320 0.001991 0.001991 0.016735 0.027955 iIn.xyz 41 8897 0.001548 0.001687 0.013910 0.025462 iP.xyz 100 21700 0.001090 0.001203 0.009692 0.018549 s_aIn.xyz 121 7744 0.000856 0.000889 0.011041 0.017399 s_aP.xyz 72 4608 0.002255 0.003587 0.032425 0.045878 s_aa.xyz 18 1152 0.001198 0.001200 0.037169 0.047713 s_iIn.xyz 144 9360 0.002014 0.002255 0.035374 0.050726 s_iP.xyz 337 21905 0.001655 0.002178 0.025130 0.038368 s_vIn.xyz 17 1071 0.007984 0.007992 0.023190 0.039575 s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025819 s_vv.xyz 65 4030 0.001759 0.001986 0.039037 0.052667 vP.xyz 10 2150 0.000640 0.000640 0.005452 0.009834 vv.xyz 19 4066 0.001336 0.001403 0.020930 0.034386 -------------------------------------------------------------------------------------------- All files 1894 118214 0.001288 0.001855 0.018109 0.032649 -------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set ****************