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potentials/README
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@ -4,6 +4,37 @@ 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.
The prefix of each file indicates the element(s) it is parameterized
for. An additional lower-case identification tag may be appended.
@ -11,22 +42,6 @@ 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