lammps/potentials
oywg11 b0126dd9d6 updata potential file CH.KC 2018-06-26 16:09:42 +03:00
..
Ag_u3.eam Tweaked attributions 2014-10-14 20:48:57 +00:00
AlCu.adp Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
AlCu.bop.table git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13545 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-08 14:47:33 +00:00
AlCu.eam.alloy Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
AlFe_mm.eam.fs Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
AlO.eam.alloy git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13140 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-02-19 23:59:09 +00:00
AlO.streitz git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13137 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-02-19 23:46:18 +00:00
AlSiMgCuFe.meam Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Al_jnp.eam Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Al_jpc.agni update AGNI potential for Al, reference runs and output and citation 2017-02-24 15:33:13 -05:00
Al_mm.eam.fs Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Al_prb.agni update AGNI potential for Al, reference runs and output and citation 2017-02-24 15:33:13 -05:00
Al_zhou.eam.alloy Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Au_u3.eam Tweaked attributions 2014-10-14 20:48:57 +00:00
BN.extep Remove outdated elastic constants 2017-12-05 16:23:20 +01:00
BNC.tersoff Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
BNCH-old.ILP Finally updated the github tutorial 2018-03-13 17:43:25 +02:00
BNCH.ILP New paramteters for potential #839 2018-06-26 11:09:48 +03:00
C.lcbop Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
CC.KC updated documentation and ev_tally 2017-03-01 16:13:44 +01:00
CC.KC-full refine the code and documentation 2018-03-23 13:26:40 +03:00
CCu_v2.bop.table Changed DATA to DATE in headers 2015-10-15 17:36:54 +00:00
CH.KC updata potential file CH.KC 2018-06-26 16:09:42 +03:00
CH.airebo Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
CH.airebo-m git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14764 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-03-22 00:05:55 +00:00
CdTe.bop.table git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12633 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2014-10-10 21:15:24 +00:00
CdTe.sw added examples/threebody, fix reaxc/speceies/kk 2016-11-04 10:56:04 -06:00
CdTeSe.bop.table git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13554 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-08 15:31:25 +00:00
CdTeZnSeHgS0.sw added examples/threebody, fix reaxc/speceies/kk 2016-11-04 10:56:04 -06:00
CdZnTe_v1.bop.table Changed DATA to DATE in headers 2015-10-15 17:36:54 +00:00
CdZnTe_v2.bop.table Changed DATA to DATE in headers 2015-10-15 17:36:54 +00:00
CoAl.eam.alloy Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Cu.meam Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
CuH.bop.table git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13545 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-08 14:47:33 +00:00
CuNi.eam.alloy Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
CuTa.eam.alloy git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14315 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-09 17:22:00 +00:00
CuTa_eam.poly git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14315 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-09 17:22:00 +00:00
CuZr_mm.eam.fs Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Cu_mishin1.eam.alloy Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Cu_smf7.eam Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Cu_u3.eam Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Cu_u6.eam Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Cu_zhou.eam.alloy Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
FeCr.cdeam Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
FeP_mm.eam.fs Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Fe_mm.eam.fs Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
GaAs.bop.table git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13545 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-08 14:47:33 +00:00
GaN.sw Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
GaN.tersoff git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14312 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-09 17:16:11 +00:00
GaN_sw.poly git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14315 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-09 17:22:00 +00:00
GaN_tersoff.poly git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14315 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-12-09 17:22:00 +00:00
Ge.tersoff added molecule option to compute group/group command 2017-02-10 09:25:32 -07:00
He_He_JW2013.table new SNAP potential for W 2017-02-21 15:49:21 -07:00
InP.vashishta remove executable permissions for potential files 2017-03-28 14:35:58 -04:00
MOH.nb3b.harmonic git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15402 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-07-30 14:51:20 +00:00
Mg_mm.eam.fs Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Mo5.2.mgpt.README git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14206 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-23 19:36:51 +00:00
Mo5.2.mgpt.parmin git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14206 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-23 19:36:51 +00:00
Mo5.2.mgpt.potin git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14206 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-23 19:36:51 +00:00
Mo_Chen_PRM2017.snap whitespace cleanup 2017-09-20 11:13:13 -04:00
Mo_Chen_PRM2017.snapcoeff convert DOS/Windows CR-LF line endings to native format 2017-09-20 11:12:58 -04:00
Mo_Chen_PRM2017.snapparam convert DOS/Windows CR-LF line endings to native format 2017-09-20 11:12:58 -04:00
Ni.adp Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Ni.meam Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
NiAlH_jea.eam.alloy Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
NiAlH_jea.eam.fs Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Ni_smf7.eam Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Ni_u3.eam Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Pd_u3.eam Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Pt_u3.eam Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
README git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14188 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-23 00:34:56 +00:00
README.reax Added Strachan citation to rdx, removed Al_Al0_AlN 2013-05-17 15:18:19 +00:00
Si.b.meam.sw.spline Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Si.edip Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Si.sw Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Si.tersoff Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Si.tersoff.mod git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13545 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-08 14:47:33 +00:00
Si.tersoff.modc added missing potential for tersoff/mod/c 2016-11-09 16:50:34 -05:00
SiC.edip update citations for multi-element edip potential 2017-05-18 01:07:52 -04:00
SiC.gw add gao-weber potentials (regular and with ZBL core) with SiC potential files 2017-05-15 17:44:25 -04:00
SiC.gw.zbl add gao-weber potentials (regular and with ZBL core) with SiC potential files 2017-05-15 17:44:25 -04:00
SiC.meam Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
SiC.tersoff Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
SiC.tersoff.zbl Tweaked attributions 2014-10-14 20:48:57 +00:00
SiC.vashishta remove executable permissions for potential files 2017-03-28 14:35:58 -04:00
SiCGe.tersoff Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
SiC_1989.tersoff Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
SiC_1990.tersoff Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
SiC_1994.tersoff Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
SiC_Erhart-Albe.tersoff Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
SiO.1990.vashishta remove executable permissions for potential files 2017-03-28 14:35:58 -04:00
SiO.1994.vashishta remove executable permissions for potential files 2017-03-28 14:35:58 -04:00
SiO.1997.vashishta remove executable permissions for potential files 2017-03-28 14:35:58 -04:00
SiO.tersoff Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Si_1.meam.spline Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Si_2.meam.spline Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Ta4.mgpt.README git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14206 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-23 19:36:51 +00:00
Ta4.mgpt.parmin git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14206 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-23 19:36:51 +00:00
Ta4.mgpt.potin git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14206 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-23 19:36:51 +00:00
Ta6.8x.mgpt.README git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14206 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-23 19:36:51 +00:00
Ta6.8x.mgpt.parmin git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14206 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-23 19:36:51 +00:00
Ta6.8x.mgpt.potin git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14206 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-23 19:36:51 +00:00
Ta06A.snap whitespace cleanup 2017-09-20 11:13:13 -04:00
Ta06A.snapcoeff Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Ta06A.snapparam Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Ti.meam.spline Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Ti.meam.sw.spline Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
TiO.meam.spline Addition of potential, code modifications to incorporate multicomponent spline MEAM in pair_meam_spline. 2017-04-28 14:48:34 -05:00
V6.1.mgpt.README git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14206 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-23 19:36:51 +00:00
V6.1.mgpt.parmin git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14206 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-23 19:36:51 +00:00
V6.1.mgpt.potin git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14206 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-10-23 19:36:51 +00:00
VFe_mm.eam.fs Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
WL.meam sync GHub with SVN 2017-01-26 14:06:43 -07:00
W_2940_2017_2.snap new neigh_modify exclude option, other SNAP changes 2017-03-07 09:31:12 -07:00
W_2940_2017_2.snapcoeff new neigh_modify exclude option, other SNAP changes 2017-03-07 09:31:12 -07:00
W_2940_2017_2.snapparam new neigh_modify exclude option, other SNAP changes 2017-03-07 09:31:12 -07:00
W_2940_2017_2_He_JW2013.snap whitespace cleanup 2017-09-20 11:13:13 -04:00
W_He_JW2013.table new SNAP potential for W 2017-02-21 15:49:21 -07:00
W_zhou.eam.alloy Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
Zr_mm.eam.fs Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
charmm22.cmap include charmm22 and charmm36 cmap files and include date added signature 2016-09-30 07:39:12 -04:00
charmm36.cmap include charmm22 and charmm36 cmap files and include date added signature 2016-09-30 07:39:12 -04:00
ci-reaxFF_ZBL.dat Added more permanent citation 2018-01-12 11:47:35 +01:00
ffield.ci-reax.CH Added more permanent citation 2018-01-12 11:47:35 +01:00
ffield.comb git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13545 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-08 14:47:33 +00:00
ffield.comb3 Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
ffield.eim Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
ffield.reax.AB Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
ffield.reax.AuO Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
ffield.reax.FC Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
ffield.reax.Fe_O_C_H Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
ffield.reax.V_O_C_H Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
ffield.reax.ZnOH Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
ffield.reax.budzien Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
ffield.reax.cho Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
ffield.reax.lg remove entries that are not compatible with lgvdw yes and not included in the publication 2018-06-20 14:16:34 -04:00
ffield.reax.mattsson Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
ffield.reax.rdx Added metadata line to each potential file 2014-10-09 03:24:00 +00:00
ffield.smtbq.Al remove executable permissions for potential files 2017-03-28 14:35:58 -04:00
ffield.smtbq.Al2O3 remove executable permissions for potential files 2017-03-28 14:35:58 -04:00
ffield.smtbq.TiO2 remove executable permissions for potential files 2017-03-28 14:35:58 -04:00
lib.comb3 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13692 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-23 14:56:20 +00:00
library.meam Added metadata line to each potential file 2014-10-09 03:24:00 +00:00

README

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.

IMPORTANT NOTE: These files are provided primarily to demonstrate the
different types of interatomic potentials that LAMMPS supports.  Each
file has a header line with a date for when it was added to the LAMMPS
distribution.  Also a citation and contact info for the person who
contributed it to LAMMPS (if we remember who that is).  This info is
not meant to "guarantee" that the potential is correct.  I.e. that the
contributor transcribed the info from the paper correctly or that the
paper itself had no errors.  In many cases (but not all), we or other
LAMMPS users have confirmed that when the potential file is used with
the current version of LAMMPS, it reproduces results in the cited
publication.  In some cases, this accuracy check may require other
parameters not contained in the potential file to be specified as part
of a LAMMPS simulation, e.g. a distance cutoff.  Also, for particular
materials and applications modeled with a pair style coded in LAMMPS,
a different potential file may be more suitable than the one provided
here.  For best results when choosing a potential, you should do a
thorough search of published literature and on-line databases such as
the Interatomic Potentials Repository Project (NIST) or the
Knowledgebase of Interatomic Models (KIM).  Whatever potential you
choose for your application, you should verify that you have defined
it and are using it correctly in LAMMPS, by comparing with published
results for that potential.

2nd IMPORTANT NOTE: The DATE field in the first line of each of these
files is printed to the screen and log file when it is read by a
LAMMPS input script.  If an updated or corrected version of the same
potential file is later added to the LAMMPS distribution, then a new
DATE will be added to the file.  This means you can "diff" an old and
new log file and see that the potential file changed, which could
affect your simulation results.

A small amount of metadata is included in the first line of each file
in order to track the provenance of each file. The metadata is
indicated by a keyword followed by white space, followed by the
metadata, followed by whitespace. The metadata is intended to be
straightforward and human-readable, while still conforming to a
standard format.

DATE: Format is "yyyy-mm-dd". This indicates the date of a significant
change to the file. Multiple entries can appear in reverse
chronological order. As described above, the first of these will be
printed to the screen and log file when it is read by a LAMMPS input
script.

CONTRIBUTOR: Format is "name[, email address]". This indicates the person
who contributed the file and/or who is best able to provide more details
about its provenance.

CITATION: Format is "surname[[, surname] and surname], Publication
abbreviation with spaces and no periods, volume, page[-page], (year)"

COMMENT: This one is optional and is used to hold any other text that
can not go elsewhere.

If the first line of the file is always skipped by the file reader,
then the first line should begin with the DATE keyword.  If the file
format supports comment lines, then the first line should be a comment
line with the metadata e.g. "# DATE: 2010-01-01..."  If the first line
of the file is required to begin with data, then the metadata will be
appended to the first line e.g. "7 DATE: 2010-01-01..."

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

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.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
mgpt          model generalized pseudopotential theory (MGPT) potential
nb3b.harmonic nonbonded 3-body harmonic potential
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