21 lines
1.9 KiB
Plaintext
21 lines
1.9 KiB
Plaintext
**************** Begin of Error Analysis for the Training Data Set ****************
|
|
---------------------------------------------------------------------------------------------------
|
|
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
|
|
---------------------------------------------------------------------------------------------------
|
|
Displaced_A15.xyz 9 576 0.011367 0.011414 0.113218 0.141489
|
|
Displaced_BCC.xyz 9 486 0.012103 0.013935 0.240349 0.311833
|
|
Displaced_FCC.xyz 9 432 0.001415 0.001561 0.082868 0.104031
|
|
Elastic_BCC.xyz 100 200 0.004496 0.004824 0.000010 0.000013
|
|
Elastic_FCC.xyz 100 400 0.002799 0.002859 0.000147 0.000208
|
|
GSF_110.xyz 22 528 0.005789 0.006872 0.047305 0.097753
|
|
GSF_112.xyz 22 660 0.010574 0.011541 0.123317 0.191080
|
|
Liquid.xyz 3 300 0.013246 0.015399 0.567179 0.757186
|
|
Surface.xyz 7 236 0.025384 0.037577 0.096037 0.295187
|
|
Volume_A15.xyz 30 240 0.039263 0.048657 0.000000 0.000000
|
|
Volume_BCC.xyz 21 42 0.049768 0.067660 0.000000 0.000000
|
|
Volume_FCC.xyz 31 124 0.029980 0.041697 0.000000 0.000000
|
|
---------------------------------------------------------------------------------------------------
|
|
All files 363 4224 0.012901 0.025804 0.122412 0.259831
|
|
---------------------------------------------------------------------------------------------------
|
|
**************** End of Error Analysis for the Training Data Set ****************
|