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Update Ta example

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exapde
2024-05-22 00:37:47 -04:00
parent f64193dfa4
commit c2e4ad220f
16 changed files with 2944 additions and 3206 deletions
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26
examples/PACKAGES/pod/Ta/Ta_training_errors.pod
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@ -2,19 +2,19 @@
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File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.000676 0.000864 0.085152 0.106723
Displaced_BCC.xyz 9 486 0.004173 0.004452 0.125322 0.159417
Displaced_FCC.xyz 9 432 0.002184 0.002287 0.067459 0.085235
Elastic_BCC.xyz 100 200 0.000328 0.000428 0.000022 0.000031
Elastic_FCC.xyz 100 400 0.000428 0.000545 0.000148 0.000209
GSF_110.xyz 22 528 0.002796 0.003597 0.027455 0.046689
GSF_112.xyz 22 660 0.004320 0.004996 0.047264 0.074519
Liquid.xyz 3 300 0.002654 0.003017 0.249771 0.315210
Surface.xyz 7 236 0.004945 0.005886 0.044779 0.100990
Volume_A15.xyz 30 240 0.004419 0.005334 0.000000 0.000000
Volume_BCC.xyz 21 42 0.004208 0.005697 0.000000 0.000000
Volume_FCC.xyz 31 124 0.004424 0.005236 0.000000 0.000000
Displaced_A15.xyz 9 576 0.000866 0.001015 0.153951 0.194173
Displaced_BCC.xyz 9 486 0.002820 0.003377 0.200656 0.252028
Displaced_FCC.xyz 9 432 0.001014 0.001184 0.084618 0.106169
Elastic_BCC.xyz 100 200 0.000718 0.000889 0.000004 0.000005
Elastic_FCC.xyz 100 400 0.000546 0.000686 0.000135 0.000194
GSF_110.xyz 22 528 0.004675 0.005460 0.049749 0.087895
GSF_112.xyz 22 660 0.007844 0.008422 0.063553 0.103550
Liquid.xyz 3 300 0.007937 0.009923 0.348677 0.447819
Surface.xyz 7 236 0.010462 0.014425 0.048960 0.102693
Volume_A15.xyz 30 240 0.004500 0.005556 0.000000 0.000000
Volume_BCC.xyz 21 42 0.010486 0.014233 0.000000 0.000000
Volume_FCC.xyz 31 124 0.010576 0.012164 0.000000 0.000000
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All files 363 4224 0.001918 0.003222 0.064003 0.118266
All files 363 4224 0.003373 0.006207 0.096395 0.176283
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**************** End of Error Analysis for the Training Data Set ****************