ML REG: Difference between revisions

Revision as of 10:54, 24 October 2022

This file contains the regression results of the force field training compared to the ab-initio training data in the last training step.

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
              ...          ...