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documentation and examples

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exapde
2024-05-21 09:39:36 -04:00
parent 83d5edb032
commit 44ef81e900
65 changed files with 126404 additions and 2667 deletions
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26
examples/PACKAGES/pod/Ta/Ta_training_errors.pod
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@ -2,19 +2,19 @@
---------------------------------------------------------------------------------------------------
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
---------------------------------------------------------------------------------------------------
Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650
Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191
Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800
Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013
Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207
GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819
GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090
Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847
Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623
Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000
Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000
Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000
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
---------------------------------------------------------------------------------------------------
All files 363 4224 0.012917 0.025797 0.122473 0.260052
All files 363 4224 0.001918 0.003222 0.064003 0.118266
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************