Requests for technical support from the VASP group should be posted in the VASP-forum.

Category:Machine Learning

From Vaspwiki
Revision as of 12:10, 28 June 2019 by Karsai (talk | contribs) (How to)
Jump to navigationJump to search

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