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 Drivers.
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 |
| buckingham | Pair potential of Buckingham |
| comb | Charge-Optimized Many-Body (COMB) potential of Phillpot and Sinnott |
| comb3 | Third-Generation Charge-Optimized Many-Body (COMB3) potential of Phillpot and Sinnott |
| cs | Adiabatic core/shell model of Mitchell and Fincham |
| 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 |
| hybrid | A hybrid potential comprised of two or more potential types. |
| class2 | Class 2 bonded force field with 9-6 Lennard-Jones (e.g. PCFF, CFF, COMPASS) |
| cvff | CVFF bonded force field |
| charmm | CHARMM bonded force field |
| 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) |
| mace | MACE (equivariant higher-order body message passing neural network) |
| 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) |
| nequip | Neural Equivariant Interatomic Potential (NequIP) |
| 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 |
| table | Tabulated pair potential |
| 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 | born/coul/long/cs |
| LAMMPS | eam |
| LAMMPS | eam/alloy |
| LAMMPS | eam/cd |
| LAMMPS | eam/fs |
| LAMMPS | edip |
| LAMMPS | edip/multi |
| LAMMPS | eim |
| LAMMPS | extep |
| LAMMPS | gw |
| LAMMPS | gw/zbl |
| LAMMPS | hybrid/overlay |
| LAMMPS | charmm-gui/interface/12_cut-off |
| LAMMPS | cvff |
| LAMMPS | class2 |
| LAMMPS | lcbop |
| LAMMPS | meam |
| LAMMPS | meam/spline |
| LAMMPS | meam/sw/spline |
| LAMMPS | mgpt |
| LAMMPS | polymorphic |
| LAMMPS | reaxff |
| LAMMPS | rebo |
| LAMMPS | smtbq |
| LAMMPS | snap |
| LAMMPS | sw |
| LAMMPS | tersoff |
| LAMMPS | tersoff/mod |
| LAMMPS | tersoff/mod/c |
| LAMMPS | tersoff/zbl |
| LAMMPS | vashishta |
| LAMMPS | vashishta/table |