**************** Begin of Error Analysis for the Training Data Set **************** -------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force -------------------------------------------------------------------------------------------- Bulk.xyz 1 8 0.000389 0.000389 0.000000 0.000000 EOS.xyz 268 2080 0.000423 0.000810 0.000553 0.007988 Shear.xyz 346 2768 0.000150 0.000264 0.002567 0.004527 Strain.xyz 163 1304 0.000770 0.000979 0.000020 0.000031 aIn.xyz 54 11664 0.000246 0.000309 0.005992 0.011748 aP.xyz 21 4536 0.000664 0.000669 0.010923 0.029263 aa.xyz 20 4320 0.000836 0.000836 0.010665 0.016490 iIn.xyz 41 8897 0.000679 0.000706 0.009217 0.015986 iP.xyz 100 21700 0.000571 0.000636 0.006515 0.010972 s_aIn.xyz 121 7744 0.000268 0.000297 0.007737 0.013057 s_aP.xyz 72 4608 0.000450 0.000557 0.023867 0.034977 s_aa.xyz 18 1152 0.000208 0.000211 0.018859 0.026432 s_iIn.xyz 144 9360 0.000530 0.000656 0.021601 0.029989 s_iP.xyz 337 21905 0.000353 0.000457 0.016457 0.023761 s_vIn.xyz 17 1071 0.001193 0.001209 0.015590 0.025467 s_vP.xyz 77 4851 0.000216 0.000246 0.012823 0.019041 s_vv.xyz 65 4030 0.000798 0.001021 0.025625 0.034398 vP.xyz 10 2150 0.000123 0.000123 0.003821 0.006631 vv.xyz 19 4066 0.000459 0.000487 0.014390 0.020840 -------------------------------------------------------------------------------------------- All files 1894 118214 0.000413 0.000614 0.011846 0.020437 -------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set ****************