| Title
A single sentence description.
|
Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003 |
|---|---|
| Description | Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state. |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Contributor |
I Nikiforov |
| Maintainer |
I Nikiforov |
| Developer |
I Nikiforov Ellad B. Tadmor |
| Published on KIM | 2025 |
| How to Cite |
This Test Driver originally published in [1-3] is archived in OpenKIM [4-6]. [1] Curtarolo S, Setyawan W, Wang S, Xue J, Yang K, Taylor RH, et al. AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations. Computational Materials Science [Internet]. 2012;58:227–35. Available from: https://www.sciencedirect.com/science/article/pii/S0927025612000687 doi:10.1016/j.commatsci.2012.02.002 [2] Esters M, Oses C, Divilov S, Eckert H, Friedrich R, Hicks D, et al. aflow.org: A web ecosystem of databases, software and tools. Computational Materials Science [Internet]. 2023;216:111808. Available from: https://www.sciencedirect.com/science/article/pii/S0927025622005195 doi:10.1016/j.commatsci.2022.111808 [3] Oses C, Esters M, Hicks D, Divilov S, Eckert H, Friedrich R, et al. aflow++: A C++ framework for autonomous materials design. Computational Materials Science [Internet]. 2023;217:111889. Available from: https://www.sciencedirect.com/science/article/pii/S0927025622006000 doi:10.1016/j.commatsci.2022.111889 [4] Nikiforov I, Tadmor EB. Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003. OpenKIM; 2025. doi:10.25950/866c7cfa [5] 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 [6] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a |
| Funding |
Award Title: Collaborative Research: Reliable Materials Simulation based on the Knowledgebase of Interatomic Models (KIM) Award Number: NSF DMR-1834251 Funder: National Science Foundation |
| Short KIM ID
The unique KIM identifier code.
| TD_457028483760_003 |
| 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.
| EquilibriumCrystalStructure__TD_457028483760_003 |
| DOI |
10.25950/866c7cfa https://doi.org/10.25950/866c7cfa https://commons.datacite.org/doi.org/10.25950/866c7cfa |
| 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 |
| Previous Version | EquilibriumCrystalStructure__TD_457028483760_002 |