该项目包含LAMMPS中使用的不同合金元素的势能文件。

adp           ADP angular dependent potential
airebo        AI-REBO and REBO potentials
bop.table     BOP potential, tabulated form
cdeam         concentration-dependent EAM
comb          COMB potential
comb3         COMB3 potential
eam           embedded atom method (EAM) single element, DYNAMO funcfl format
eam.alloy     EAM multi-element alloy, DYNAMO setfl format
eam.fs        Finnis-Sinclair EAM format (single element or alloy)
edip          EDIP potential for silicon-based materials
eim           embedded-ion method (EIM) potential
lcbop         LCBOP long-range bond-order potential
meam          modified EAM (MEAM) library and individual elements/alloys
meam.spline   modified EAM (MEAM) spline potential
meam.sw.spline modified EAM (MEAM) Stillinger-Weber spline potential
mesocnt       mesoscopic carbon nanotube (CNT) potential
mgpt          model generalized pseudopotential theory (MGPT) potential
mliap         MLIAP potential
mliap.descriptor MLIAP potential descriptor
mliap.model   MLIAP potential model
nb3b.harmonic nonbonded 3-body harmonic potential
pod           ML potential with proper orthogonal descriptors (POD)
poly          polymorphic 3-body potential
reax          ReaxFF potential (see README.reax for more info)
smtbq         second moment tight binding QEq (SMTBQ) potential
snap          SNAP potential
snapcoeff     SNAP potential
snapparam     SNAP potential
streitz       Coulombic portion of Streitz-Mintmire potential
sw            Stillinger-Weber potential
tersoff       Tersoff potential
tersoff.mod   modified Tersoff potential
tersoff.zbl   Tersoff with ZBL core
vashishta     Vashishta 2-body and 3-body potential

lammps/potentials at develop · lammps/lammps (github.com)