ML_REG
This file contains the regression results of the force field training compared to the ab-initio training data in the last training step. This file is written for ML_ISTART=0,1 and 3.
A sample output should look like the following:
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Results at 52 MD step.
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Total energies (eV)
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-16.991157 -17.523764
-17.130082 -17.637286
-17.327379 -17.802581
... ...
====================================================================================================
Forces (eV ang.^-1)
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1.180622 0.723282
0.136526 0.018732
-0.033733 0.103882
0.888107 0.516528
-0.148552 -0.401311
0.159014 0.315306
0.689279 0.218246
0.718439 0.750706
... ...
====================================================================================================
Stress (kbar)
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208.393665 178.750015
15.421420 8.376722
-5.264501 -3.403226
... ...
The first column contains the ab-initio data. The second column contains the fitted data.
Total energies (eV): The number of lines corresponds to the number of training structures (The number of configurationsin the corresponding ML_ABN file).Forces (eV ang.^-1): Contains 3 lines (Cartesian directions) for each atom in each training structure. The directions vary first, then the atoms and as last the training structures.Stress (kbar): Contains 6 lines for the tensor components of each training structure.