Test Drivers - Alphabetical

Test Drivers in the OpenKIM Repository

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
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