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Fix input file bug and update examples

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This commit is contained in:
exapde
2024-05-22 21:25:31 -04:00
parent c2e4ad220f
commit 86abf4f680
51 changed files with 4903 additions and 3797 deletions
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8
examples/PACKAGES/pod/InP/InP_training_errors.pod
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@ -3,8 +3,8 @@
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
--------------------------------------------------------------------------------------------
Bulk.xyz 1 8 0.001678 0.001678 0.000000 0.000000
EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015464
Shear.xyz 346 2768 0.000415 0.000640 0.008335 0.012863
EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015463
Shear.xyz 346 2768 0.000415 0.000640 0.008336 0.012865
Strain.xyz 163 1304 0.001129 0.001374 0.000021 0.000036
aIn.xyz 54 11664 0.000737 0.000796 0.007969 0.016112
aP.xyz 21 4536 0.001396 0.001407 0.019599 0.054174
@ -17,11 +17,11 @@ s_aa.xyz 18 1152 0.001198 0.001200 0.037169
s_iIn.xyz 144 9360 0.002014 0.002255 0.035374 0.050726
s_iP.xyz 337 21905 0.001655 0.002178 0.025130 0.038368
s_vIn.xyz 17 1071 0.007984 0.007992 0.023190 0.039575
s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025818
s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025819
s_vv.xyz 65 4030 0.001759 0.001986 0.039037 0.052667
vP.xyz 10 2150 0.000640 0.000640 0.005452 0.009834
vv.xyz 19 4066 0.001336 0.001403 0.020930 0.034386
--------------------------------------------------------------------------------------------
All files 1894 118214 0.001288 0.001855 0.018109 0.032648
All files 1894 118214 0.001288 0.001855 0.018109 0.032649
--------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************