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Helper routines for querying the OpenKIM Repository

Project description

kim-query

License

Helper routines for querying the OpenKIM database hosted at https://query.openkim.org

Usage examples

LAMMPS

kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Al"] units=["angstrom"]

python

from kim_query import get_lattice_constant_cubic
get_lattice_constant_cubic(["MO_123629422045_005"], ["fcc"], ["Al"], ["angstrom"])

curl

curl --data-urlencode 'model=["MO_123629422045_005"]' \
     --data-urlencode 'crystal=["fcc"]'               \
     --data-urlencode 'species=["Al"]'                \
     --data-urlencode 'units=["angstrom"]'            \
     https://query.openkim.org/api/get_lattice_constant_cubic

Functions

Note: For a listing that includes a full parameter list and example usage of each function, see https://openkim.org/doc/usage/kim-query/

  • raw_query Perform a raw mongo query of the OpenKIM Repository

  • get_available_models Retrieve the latest versions of all models that support a given set of atomic species

  • get_test_result Retrieve specific keys from a property instance within a result generated by a Test-Model pair

  • get_lattice_constant_cubic Retrieve the equilibrium lattice constant of the conventional unit cell of a cubic crystal comprised of one or more species at a given temperature and hydrostatic pressure

  • get_lattice_constant_hexagonal Retrieve equilibrium lattice constants of the conventional unit cell of a hexagonal crystal comprised of one or more species at a given temperature and hydrostatic pressure

  • get_lattice_constant_2Dhexagonal Retrieve equilibrium lattice constant of the conventional unit cell of a 2D hexagonal crystal comprised of one or more species at a given temperature and hydrostatic pressure

  • get_cohesive_energy_cubic Retrieve cohesive energy of a cubic crystal comprised of one or more species at zero temperature and pressure

  • get_cohesive_energy_hexagonal Retrieve cohesive energy of a hexagonal crystal comprised of one or more species at zero temperature and pressure

  • get_cohesive_energy_2Dhexagonal Retrieve cohesive energy of a 2D hexagonal crystal comprised of one or more species at zero temperature and pressure

  • get_elastic_constants_isothermal_cubic Retrieve isothermal elastic constants of a cubic crystal comprised of one or more species at a given temperature and hydrostatic pressure

  • get_bulk_modulus_isothermal_cubic Retrieve isothermal bulk modulus of a cubic crystal comprised of one or more species at a given temperature and hydrostatic pressure

  • get_bulk_modulus_isothermal_hexagonal Retrieve isothermal bulk modulus of a hexagonal crystal comprised of one or more species at zero temperature and pressure

  • get_linear_thermal_expansion_coefficient_cubic Retrieve linear coefficient of thermal expansion of a cubic crystal comprised of one or more species at a given temperature and hydrostatic pressure, calculated according to (change-in-length)/(original-length)/(change-in-temperature)

  • get_intrinsic_stacking_fault_relaxed_energy_fcc Retrieve relaxed intrinsic stacking fault (ISF) energy for a face-centered monoatomic cubic crystal at zero temperature and a specified pressure. The ISF corresponds to a fault of the form ABC|BCA. Relaxation of the atomic coordinates is performed in the direction perpendicular to the fault plane

  • get_extrinsic_stacking_fault_relaxed_energy_fcc Retrieve relaxed extrinsic stacking fault (ESF) energy for a face-centered monoatomic cubic crystal at zero temperature and a specified pressure. The ESF corresponds to an ABC|BA|BC stacking, which can also be understood as a two-layer twin nucleus. Relaxation of the atomic coordinates is performed in the direction perpendicular to the fault plane

  • get_unstable_stacking_fault_relaxed_energy_fcc Retrieve the relaxed unstable stacking fault energy (USFE) of a face-centered monoatomic cubic crystal at zero temperature and a specified pressure. The USFE corresponds to the energy barrier for rigidly slipping one-half of an infinite crystal relative to the other along a <112> direction (fcc partial dislocation direction). Relaxation of the atomic positions is performed perpendicular to the fault plane.

  • get_unstable_twinning_fault_relaxed_energy_fcc Retrieve the relaxed unstable twinning fault energy (UTFE) of a face-centered monoatomic cubic crystal at zero temperature and a specified pressure. The UTFE corresponds to the energy barrier for rigidly slipping one part of an infinite crystal on a {111} plane adjacent to a preexisting intrinsic stacking fault relative to the other part along a <112> direction (fcc partial dislocation direction). Relaxation of the atomic coordinates is performed perpendicular to the fault plane.

  • get_surface_energy_ideal_cubic Retrieve ideal surface energy of a high-symmetry surface in a cubic crystal comprised of one or more species at zero temperature and pressure, as computed by the latest current version of the SurfaceEnergyCubicCrystalBrokenBondFit Test Driver (TD_955413365818).

  • get_surface_energy_relaxed_cubic Retrieve free energy of a cubic relaxed surface energy of a high-symmetry surface in a cubic crystal comprised of one or more species at a given temperature and hydrostatic pressure. This corresponds to the 'relaxed' surface energy found by performing an energy minimization. At zero temperature, this corresponds to the potential energy rather than the free energy.

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