OpenKIM · Knowledgebase of Interatomic Models · Interatomic Potentials and Force Fields (original) (raw)

• 07-Aug-2025
  New OpenKIM front page launched
  We have launched the new openkim.org front page with a streamlined interface and new functionality for finding results for arbitrary multi-species crystal structures.

• 31-Jul-2025
  KIM Quarterly Update (July 2025)
  The KIM Quarterly Update for July 2025 has been published with announcements, upcoming events, and ongoing developments.

• 30-Apr-2025
  KIM Quarterly Update (April 2025)
  The KIM Quarterly Update for April 2025 has been published with announcements and ongoing developments.

• 11-Apr-2025
  KLIFF 1.0 released
  The KIM-based learning-integrated fitting framework (KLIFF) has reached the milestone 1.0 release, including many new features, bug fixes, and enhancements.

• 25-Mar-2025
  kim-api-2.4.0 released: Improved handling of large parameter files
  In addition to minor bug fixes and improvements, this release refactors handling of model parameter files to use base64 enconding instead of the hex format of the xxd utility. This allows for more efficient handling of large parameter files.

• Model Drivers 39

• Models 667

• Test Drivers 24

• Tests 99,762

• Reference Material Properties 135,220

• Verification Checks 10

Please cite the KIM Project and content obtained from this site if you use it in published work.

# Define KIM model and get Si diamond lattice parameter for this potential
kim init         SW_StillingerWeber_1985_Si__MO_405512056662_006 metal
kim query        a0 get_lattice_constant_cubic crystal=["diamond"] species=["Si"] units=["angstrom"]
# Setup diamond crystal
boundary         p p p
lattice          diamond ${a0}
region           simbox block 0 1 0 1 0 1 units lattice
create_box       1 simbox
create_atoms     1 box
mass             1 28.0855
# Define atom type to species mapping
kim interactions Si
# Compute energy
run 0

#!/usr/bin/env python3
from ase.calculators.kim import KIM
from ase.lattice.cubic import FaceCenteredCubic
from kim_query import get_lattice_constant_cubic
# Define KIM model and get Al fcc lattice parameter for this potential
model = "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005"
calc = KIM(model)
a0 = get_lattice_constant_cubic([model], ["fcc"], ["Al"], ["angstrom"])[0]
# Set up fcc crystal
atoms = FaceCenteredCubic("Al", latticeconstant=a0)
atoms.calc = calc
# Compute energy
print(atoms.get_potential_energy())

A spectral neighbor analysis potential for Mo - Chi Chen (2019)
units               ev
molecular           types    1
Molybdenum
nummols             128
atoms               1
Mo                  95.94    0.0   1
finish
kim_init            SNAP_ChenDengTran_2017_Mo__MO_698578166685_000
kim_interactions    Mo
close

grad conv
cell
5.244 5.244 5.244 90 90 90
frac
Ar   0.0  0.0  0.0
Ar   0.0  0.5  0.5
Ar   0.5  0.0  0.5
Ar   0.5  0.5  0.0

kim_model
LJ_Shifted_Bernardes_1958HighCutoff_Ar__MO_242741380554_004

dump every kim1.res

LAMMPS |ASE |DLPOLY |GULP More examples. NEW: Binder sandbox