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Category:Machine Learning
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
Pages in category "Machine Learning"
The following 72 pages are in this category, out of 72 total.
M
- Machine learning force field calculations: Basics
- Machine learning force field calculations: Intermediate
- Machine learning force field: Theory
- ML AB
- ML ABN
- ML EATOM
- ML FF
- ML FF AFILT2 MB
- ML FF CDOUB
- ML FF CSF
- ML FF CSIG
- ML FF CSLOPE
- ML FF CTIFOR
- ML FF EATOM
- ML FF EPS LOW
- ML FF IAFILT2 MB
- ML FF IBROAD1 MB
- ML FF IBROAD2 MB
- ML FF ICOUPLE MB
- ML FF ICUT1 MB
- ML FF ICUT2 MB
- ML FF IERR
- ML FF IREG MB
- ML FF ISAMPLE
- ML FF ISCALE TOTEN MB
- ML FF ISOAP1 MB
- ML FF ISOAP2 MB
- ML FF ISTART
- ML FF IWEIGHT
- ML FF LAFILT2 MB
- ML FF LBASIS DISCARD
- ML FF LCOUPLE MB
- ML FF LCRITERIA
- ML FF LEATOM MB
- ML FF LHEAT MB
- ML FF LMAX2 MB
- ML FF LMLFF
- ML FF LNORM1 MB
- ML FF LNORM2 MB
- ML FF MB MB
- ML FF MCONF
- ML FF MCONF NEW
- ML FF MHIS
- ML FF MRB1 MB
- ML FF MRB2 MB
- ML FF MSPL1 MB
- ML FF MSPL2 MB
- ML FF NATOM COUPLED MB
- ML FF NDIM SCALAPACK
- ML FF NHYP1 MB
- ML FF NHYP2 MB
- ML FF NMDINT
- ML FF NR1 MB
- ML FF NR2 MB
- ML FF NWRITE
- ML FF RCOUPLE MB
- ML FF RCUT1 MB
- ML FF RCUT2 MB
- ML FF SIGV0 MB
- ML FF SIGW0 MB
- ML FF SION1 MB
- ML FF SION2 MB
- ML FF W1 MB
- ML FF WTIFOR
- ML FF WTOTEN
- ML FF WTSIF
- ML FF XMIX
- ML FFN
- ML HEAT
- ML HIS
- ML LOGFILE
- ML REG
