| Title
A single sentence description.
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Test driver for computing reference ground state structures and energies for each element at zero temperature and applied stress v000 |
|---|---|
| Description | This test returns reference ground state structures and energies for each element at zero temperature and applied stress. The results from this test are useful when a reference structure is required in some downstream test, such as vacancy tests (used as a reservoir). This test driver works by querying results from the EquilibriumCrystalStructure test driver using element specific reference structures following CHIPS-FF. Although the reference prototypes are independent of model, the resulting structure and energy of the prototypes are model-dependent. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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None |
| Contributor |
Eric Fuemmeler |
| Maintainer |
Eric Fuemmeler |
| Developer | Eric Fuemmeler |
| Published on KIM | 2025 |
| How to Cite |
This Test Driver originally published in [1] is archived in OpenKIM [2-4]. [1] CHIPS-FF Reference Structures [Internet]. Available from: https://github.com/usnistgov/chipsff/blob/main/chipsff/chemical_potentials.json — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information. [2] Fuemmeler E. Test driver for computing reference ground state structures and energies for each element at zero temperature and applied stress v000. OpenKIM; 2025. doi:10.25950/fa5ed729 [3] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [4] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TD_099540502402_000 |
| Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
| GroundStateCrystalStructure__TD_099540502402_000 |
| DOI |
10.25950/fa5ed729 https://doi.org/10.25950/fa5ed729 https://commons.datacite.org/doi.org/10.25950/fa5ed729 |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 2.3 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| ase |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |