ML REG: Difference between revisions

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{{DISPLAYTITLE: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 {{TAGO|ML_MODE|train, select}}.
A sample output should look like the following:
<pre>
****************************************************************************************************
    Results at        52 MD step.
====================================================================================================
    Total energies (eV)
----------------------------------------------------------------------------------------------------
      -16.991157  -17.523764
      -17.130082  -17.637286
      -17.327379  -17.802581
              ...          ...
====================================================================================================
    Forces (eV ang.^-1)
----------------------------------------------------------------------------------------------------
        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)
----------------------------------------------------------------------------------------------------
      208.393665  178.750015
        15.421420    8.376722
        -5.264501    -3.403226
              ...          ...
</pre>
The first column contains the ab-initio data. The second column contains the fitted data.
*<code>Total energies (eV)</code>: The number of lines corresponds to the number of training structures (<code>The number of configurations</code> in the corresponding {{TAG|ML_ABN}} file).
*<code>Forces (eV ang.^-1)</code>: Contains 3 lines (Cartesian directions) for each atom in each training structure. The direction varies first, then the atoms, and last the training structures.
*<code>Stress (kbar)</code>: Contains 6 lines for the tensor components of each training structure.
----
----


[[Category:Files]][[Category:Machine Learning]][[Category:Machine Learned Force Fields]][[Category:Output Files]][[Category:Alpha]]
[[Category:Files]][[Category:Machine-learned force fields]][[Category:Output Files]]

Latest revision as of 14:49, 19 October 2023

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_MODE = train, select.

A sample output should look like the following:

****************************************************************************************************
     Results at         52 MD step.
====================================================================================================
     Total energies (eV)
----------------------------------------------------------------------------------------------------
       -16.991157   -17.523764
       -17.130082   -17.637286
       -17.327379   -17.802581
              ...          ...
====================================================================================================
     Forces (eV ang.^-1)
----------------------------------------------------------------------------------------------------
         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)
----------------------------------------------------------------------------------------------------
       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 configurations in the corresponding ML_ABN file).
  • Forces (eV ang.^-1): Contains 3 lines (Cartesian directions) for each atom in each training structure. The direction varies first, then the atoms, and last the training structures.
  • Stress (kbar): Contains 6 lines for the tensor components of each training structure.