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Difference between revisions of "Category:Machine Learning"

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

Revision as of 09:59, 5 June 2019

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

Input

  • Besides the usual input files (INCAR, POSCAR, etc.) the machine learning force field method requires the following input files:
    • ML_ABCAR Ab initio data used to create the training data.
    • ML_FFCAR File containing force field parameters.

Output

  • The machine learning force field method generates the following output files:
    • ML_LOGFILE Main output file for the machine learning force field method.
    • ML_ABNCAR New abinitio data (used as ABCAR in the next run).
    • ML_REGCAR Output file summarizing regression results.
    • ML_HISCAR Output file summarizing the histogram data.
    • ML_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

How to