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Category:Machine Learning

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This section describes the methodology used for force-field generation using machine learning.

  • Besides the usual input files (INCAR, POSCAR, etc.) the machine learning force field method requires the following input files:
    • ABCAR Ab initio data used to create the training data.
    • FFCAR File containing force field parameters.
  • The machine learning force field method generates the following output files:
    • ML_LOGFILE Main output file for the machine learning force field method.
    • ABNCAR New abinitio data (used as ABCAR in the next run).
    • REGCAR Output file summarizing regression results.
    • HISCAR Output file summarizing the histogram data.
    • FFNCAR File containing new force field parameters (used as FFCAR in the next run).
    • ML_EATOM Output file containing local atomic energies
    • ML_HEAT Output file including local heat flux


All INCAR tags belonging to the machine learning force field method start with the prefix ML_FF_. Input tags that are related to the many-body term end with _MB.

Theoretical Background