21 lines
1.8 KiB
Plaintext
21 lines
1.8 KiB
Plaintext
**************** Begin of Error Analysis for the Training Data Set ****************
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File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |
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Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
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Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
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Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
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Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
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Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
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GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
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GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
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Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
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Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
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Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
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Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
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Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
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All files 363 4224 0.012915 0.025804 0.122413 0.259832
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**************** End of Error Analysis for the Training Data Set ****************
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