Guide to potential-type and simulator-potential

potential-type and simulator-potential are keys found in kimspec.edn files. potential-type applies to Portable Models and Simulator Models. simulator-potential applies to Simulator Models.

simulator-potential-compatibility is a related key found in kimspec.edn of some Model Drives.

The potential-type is defined as: "The general potential class to which the model belongs, e.g. eam."

The simulator-potential is defined as: "The simulator-native syntax used to specify the class of the potential, e.g. eam/fs."

See below for the values you may see used for the potential-type and simulator-potential keys.




potential-type

Key Description
adp Angular Dependent Potential (ADP) of Mishin
agni Adaptive Generalizable Neighborhood Informed (AGNI) machine learned potential mapping atomic environment to forces
airebo Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) of Stuart
bh Three-body cluster potential by Biswas and Hamann (BH)
bop Bond Order Potential (BOP) of Pettifor
comb Charge-Optimized Many-Body (COMB) potential of Phillpot and Sinnott
comb3 Third-Generation Charge-Optimized Many-Body (COMB3) potential of Phillpot and Sinnott
dunn Dropout Uncertainty Neural Network (DUNN) potential of Wen and Tadmor
eam Embedded Atom Method (EAM) of Daw and Baskes
edip Three-body Environment Dependent Interatomic Potential (EDIP) of Bazant and Kaxiras
eim Embedded-Ion Method (EIM) potential of Zhou
emt Effective Medium Theory (EMT) potential of Jacobsen
exp6 Pair potential with exponential repulsive term and 1/6 power attractive term
gap Machine learning Gaussian Approximation Potential (GAP)
gong Three-body cluster potential of Gong
gw Many-body potential of the Brenner/Tersoff form due to Gao and Weber (GW)
hnn Hybrid Neural Network (hNN) potential of Wen and Tadmor
iff Interface Force Field (IFF) combines the Polymer Consistent Force Field (PCFF) bonded force-field for covalent bonds, and the IFF non-bonded 9-6 Lennard-Jones potential
johnson Pair potential of Johnson
kds Three-body bond-order potential (Tersoff style) of Khor and Das Sarma (KDS)
kp Three-body cluster potential of Kaxiras and Pandey (KP)
lcbop Long-range carbon bond order potential (LCBOP) of Los and Fasolino
lj Pair potential of Lennard-Jones (LJ)
meam Modified Embedded Atom Method (MEAM) of Baskes
mff Four-body cluster potential of Mistriotis, Flytzanis and Farantos (MFF)
mgpt Model Generalized Pseudopotential Theory (MGPT) potential of Moriarty
mj Modified Johnson (MJ) pair potential
morse Pair potential of Morse
msmeam Multi-State Modified Embedded Atom Method (MSMEAM)
polymorphic Three-body free-form potential of Zhou
ppm Three-body bond-order potential (Tersoff style) of Purja Pun and Mishin (PPM)
reax Reactive Force Field (ReaxFF) of van Duin
rebo Reactive Bond-Order Potential (REBO) of Brenner
smtbq Second-Moment Tight-Binding QEq (charge equilibration) potential
snap Machine learning Spectral Neighbor Analysis Potential (SNAP) of Thompson
srs Three-body cluster potential of Stephenson, Radny and Smith (SRS)
sw Three-body cluster potential of Stillinger and Weber (SW)
swmx2 Three-body Stillinger-Weber (SW) potential for transition metal dichalcogenide (TMD) monolayers of the form MX_2
tersoff Bond-order potential of Tersoff
tidp Tunable Intrinsic Ductility Potential (TIDP)
tsdipole Tangney-Scandolo Dipole (TSDipole) potential for polarized material
tt Pair potential of Tang and Toennies (TT)
vashishta Three-body cluster potential of Vashishta
wr Three-body bond-order potential (Tersoff style) of Wang and Rocket (WR)




simulator-potential

Simulator Name Key
LAMMPS adp
LAMMPS agni
LAMMPS airebo
LAMMPS airebo/morse
LAMMPS bop
LAMMPS buck/coul/long
LAMMPS comb
LAMMPS comb3
LAMMPS eam
LAMMPS eam/alloy
LAMMPS eam/cd
LAMMPS eam/fs
LAMMPS edip/multi
LAMMPS eim
LAMMPS gw
LAMMPS gw/zbl
LAMMPS hybrid/overlay
LAMMPS iff/charmm
LAMMPS iff/cvff
LAMMPS iff/pcff
LAMMPS lcbop
LAMMPS meam/c
LAMMPS meam/spline
LAMMPS meam/sw/spline
LAMMPS mgpt
LAMMPS polymorphic
LAMMPS reax/c
LAMMPS rebo
LAMMPS smtbq
LAMMPS snap
LAMMPS sw
LAMMPS tersoff/mod
LAMMPS tersoff/mod/c
LAMMPS tersoff/zbl
LAMMPS vashishta
LAMMPS vashishta/table