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potfit supports various short and long range effective potentials. These potentials are defined either by tabulated functions or analytic parameters and are read from a potential file. The supported potentials can be found in the table below.

Since the computation of the forces consumes the most time of the potfit optimization run, support for each type of interaction has to be enabled explicitly before compiling a binary.

Interaction Table

This table shows the current progress of implementing new potential models in potfit.

Interaction tabulated potentials analytic potentials
Pair Potentials yes yes
Angular Pair Potentials no yes
Angular Coulomb Potentials no yes
EAM yes yes
Two Band EAM yes yes
MEAM yes yes
ADP yes yes
Coulomb no yes
Dipole no yes
EAM + electrostatics no yes
Stillinger-Weber no yes
Tersoff no yes
modified Tersoff no yes
interactions/main.txt ยท Last modified: 2018/09/24 17:48 by daniel