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