KIM Item Title Guidelines

Titles of KIM items must provide sufficient information to distinguish related items and versions. This is necessary to ensure that DOI metadata titles are unique and provide full details.

Model Drivers

Model driver titles should provide a succinct description of the model type and driver details (to distinguish it from other drivers for the same model) and end with the KIM version number.

Examples of model titles:

  • EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005

  • Environment-Dependent Interatomic Potential (EDIP) model driver v002

  • Driver for the Lennard-Jones model truncated to have zero energy beyond the cutoff radius v001

Stand-alone and Parameterized Model Titles

Model title should conform to the convention described below. Here is an example that shows the general form:

Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Rb developed by Nichol and Ackland (2016); version 2 refitted for better elastic constants v000

  • Each title starts with the potential type ("XXXXXXX potential");

  • if this is a parameterized model and there are multiple drivers for the same potential, then in parentheses a short phrase identifying the driver;

  • then a description of the supported species or system ("for Rb", "for the NiAl system"). (It is possible to add some additional information on the purpose of the potential here, see examples below.);

  • then the developers and the year "developed by X, Y and Z (DATE)", for more than three use "developed by X et al. (DATE)" (it is permissible to use "X et al." for three developers if desired);

  • then if needed a semicolon or a comma and any additional clarifying information ("; bla bla bla"). (Note that details about where the potential was obtained or how it was processed do not belong in the title. Those should be in the description.);

  • finally, the KIM version number "vXYZ".

Examples of model titles:

  • EAM potential (cubic natural spline tabulation) for Al developed by Ercolessi and Adams (1994) v002

  • EAM potential (LAMMPS cubic hermite tabulation) for the W-Re system developed by Bonny et al. (2017) v000

  • EAM potential (LAMMPS cubic hermite tabulation) for Fe-Cu-Ni reactor pressure vessel steels developed by Bonny et al. (2009) v005

  • EAM potential (LAMMPS cubic hermite tabulation) for Ni (Universal6) developed by Adams, Foiles and Wolfer (1989) v000

  • EAM potential (LAMMPS cubic hermite tabulation) for Al optimized for melting temperature developed by Sturgeon and Laird (2000) v005

  • Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Rb developed by Nichol and Ackland (2016); version 2 refitted for better elastic constants v000

  • Stillinger-Weber potential for Si optimized for silicene developed by Zhang et al. (2014); Parameterization 'Optimized SW1' v004

Test Drivers

Test driver titles should provide a complete a succinct description of the material property being computed along with boundary conditions to set it apart from other similar test drivers, and end with a KIM version number.

Examples of test driver titles:

  • Stacking and twinning fault energies of an fcc lattice at zero temperature and pressure v001

  • Linear thermal expansion coefficient of a cubic crystal structure at a given temperature and pressure v000

Verification Checks

Verification check titles should start with "Verification Check" and provide a succinct description of the check being performed with any details needed to distinguish it from similar verification checks, and end with the KIM version number.

Examples of test driver titles:

  • Verification Check of Dimer C1 Continuity v002

  • Verification Check of Forces via Numerical Differentiation (Richardson Extrapolation Technique) v002

  • Verification Check of Invariance with respect to the Inversion Operation (Inversion Symmetry) v001