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.
A title should begin with a capital letter but otherwise be lower-case except for words that are normally capitalized. Titles should not end with a period.
Portable Model and Simulator Model titles should conform to the convention described below. Here are examples of a Portable Model and Simulator Model 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
LAMMPS MEAM potential for the Ti-Al-N system developed by Almyras et al. v000The title is composed of the following elements in order:
For a Portable Model: The title starts with the potential type (e.g. "Finnis-Sinclair potential"). If the Portable Model employs a Model Driver, and there are multiple drivers for this potential type, then follow the potential type with a short phrase in parentheses identifying the driver;
For a Simulator Model: The title starts with the simulator name followed by an underscore and the potential type (e.g. "LAMMPS MEAM potential");
A description of the supported species or system ("for Rb", "for the Ti-Al-N system"). (It is possible to add here additional information on the purpose of the potential, see examples below.);
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);
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.);
` 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 brittle Si combining the modifications of Balamane et al. (1992) and Hauch et al. (1999) v002
Stillinger-Weber potential for Si optimized for silicene developed by Zhang et al. (2014); Parameterization 'Optimized SW1' v004
LAMMPS LCBOP potential for C developed by Los and Fasolino (2003) v000
LAMMPS MEAM potential for the Ti-Al-N system developed by Almyras et al. v000
LAMMPS MEAM potential for perovskite silver tantalate (AgTaO3) developed by Gao et al. (2013) v000
LAMMPS ReaxFF potential for hydrocarbon oxidation (C-H-O) developed by Chenoweth, van Duin, and Goddard (2008) v000
` LAMMPS ReaxFF potential for reactions between hydrocarbons and vanadium oxide clusters (C-H-O-V) developed by Chenoweth et al. (2008) v000`
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.
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
Test driver titles should provide a complete a succinct description of the material property being computed along with boundary conditions (to distinguish it from other similar test drivers) and end with a KIM version number.
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 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.
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