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lammps/potentials/README
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This directory contains potential files for different elements and
alloys, as used by LAMMPS for various pair styles. See the
description of the "pair_style" and "pair_coeff" commands for details
of the file formats and the various styles in LAMMPS that read these
files.
The prefix of each file indicates the element(s) it is parameterized
for. An additional lower-case identification tag may be appended.
Si = Silicon
SiC = Silicon and Carbon
Au_u3 = Gold universal 3
For many of the files, comments in the header section give origin and
citation information. Note that these files are provided primarily to
demonstrate the different types of interatomic potentials that LAMMPS
supports. In most cases we have confirmed that when used with the
latest LAMMPS code, it reproduces results in the cited publication.
In some cases, it may be necessary to specify other parameters not
contained in the potential file. Also, for particular
materials and applications, a different potential file may be more
suitable than the one provided here. For best results, users should
do a thorough search of published literature and on-line databases
such as Knowledgebase of Interatomic Models (KIM) and Interatomic
Potentials Repository Project (NIST).
They should then choose the best potential for their
application, and verify that they have defined it correctly in LAMMPS
by comparing with published results for that potential.
The suffix of each file indicates the pair style it is used with:
adp ADP angular dependent potential
airebo AI-REBO and REBO potentials
bop BOP potential, analytic form
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
nb3b.harmonic nonbonded 3-body harmonic potential
reax ReaxFF potential (see README.reax for more info)
snap SNAP potential
snapcoeff SNAP potential
snapparam SNAP potential
sw Stillinger-Weber potential
tersoff Tersoff potential
tersoff.mod modified Tersoff potential
tersoff.zbl Tersoff with ZBL core
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