A "test driver" is a computational protocol for computing one or more classes of material properties as defined in OpenKIM (e.g. surface energy of a cubic crystal). Click for more information.
Each test driver is associated with multiple "tests" which fully specify the property and define it for a particular system.
| Test Driver | Title |
|---|---|
| ClusterEnergyAndForces__TD_000043093022_003 | Conjugate gradient relaxation of atomic cluster v003 |
| CohesiveEnergyVsLatticeConstant__TD_554653289799_003 | Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003 |
| DislocationCoreEnergyCubic__TD_452950666597_002 | Dislocation core energy for cubic crystals at a set of dislocation core cutoff radii v002 |
| ElasticConstantsCrystal__TD_034002468289_000 | Elastic constants for arbitrary crystals at zero temperature and pressure v000 |
| ElasticConstantsCubic__TD_011862047401_006 | Elastic constants for cubic crystals at zero temperature and pressure v006 |
| ElasticConstantsFirstStrainGradient__TD_361847723785_001 | Classical and first strain gradient elastic constants for simple lattices v001 |
| ElasticConstantsHexagonal__TD_612503193866_004 | Elastic constants for hexagonal crystals at zero temperature v004 |
| EquilibriumCrystalStructure__TD_457028483760_002 | Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002 |
| EquilibriumCrystalStructure_Unconstrained_TypeLabels__TD_495406822220_000 | Equilibrium structure and energy for a crystal specified using LAMMPS type labels at zero temperature and pressure v000 |
| GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003 | Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003 |
| LammpsExample2__TD_887699523131_002 | LammpsExample2: energy-volume curve for monoatomic cubic lattice |
| LammpsExample__TD_567444853524_004 | LammpsExample: cohesive energy and equilibrium lattice constant of fcc argon |
| LatticeConstant2DHexagonalEnergy__TD_034540307932_002 | Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002 |
| LatticeConstantCubicEnergy__TD_475411767977_007 | Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007 |
| LatticeConstantHexagonalEnergy__TD_942334626465_005 | Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005 |
| LinearThermalExpansionCoeffCubic__TD_522633393614_002 | Linear thermal expansion coefficient of cubic crystal structures v002 |
| PhononDispersionCurve__TD_530195868545_004 | Phonon dispersion relations for an fcc lattice v004 |
| StackingFaultFccCrystal__TD_228501831190_002 | Stacking and twinning fault energies of an fcc lattice at zero temperature and pressure v002 |
| SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004 | High-symmetry surface energies in cubic lattices and broken bond model v004 |
| TriclinicPBCEnergyAndForces__TD_892847239811_003 | Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v003 |
| VacancyFormationEnergyRelaxationVolume__TD_647413317626_001 | Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001 |
| VacancyFormationMigration__TD_554849987965_001 | Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001 |