| Title
A single sentence description.
|
Finite temperature crystal structure at constant pressure v000 |
|---|---|
| Description | Given an initial structure of a crystal specified using the AFLOW prototype designation, computes equilibrium crystal structure at finite temperature and constant pressure using Nose-Hoover dynamics. Multiple sets of free parameters corresponding to the crystal prototype may be specified, in which case each will be equilibrated individually. The final crystal structure is determined by averaging the atomic positions and simulation box dimensions over a period of time after the system has equilibrated. The time-averaged supercell is checked to confirm it has not lost or gained any symmetry operations relative to the initial state, otherwise an error is returned. Finally, the supercell is spatially averaged to recover the average unit cell positions, which are reported using the AFLOW prototype designation. |
| 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 |
Philipp Höllmer Thomas Egg Guanming Zhang Killian Sheriff Jason Ogbebor I Nikiforov |
| Published on KIM | 2026 |
| How to Cite |
This Test Driver is archived in OpenKIM [1-3]. [1] Höllmer P, Egg T, Zhang G, Sheriff K, Ogbebor J, Nikiforov I. Finite temperature crystal structure at constant pressure v000. OpenKIM; 2026. doi:10.25950/729c457c [2] 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 [3] 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_995535260842_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.
| NPTCrystalStructure__TD_995535260842_000 |
| DOI |
10.25950/729c457c https://doi.org/10.25950/729c457c https://commons.datacite.org/doi.org/10.25950/729c457c |
| KIM Item Type | Test Driver |
| Properties
Properties as defined in kimspec.edn.
| |
| KIM API Version | 2.4 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| LAMMPS |
| NPTCrystalStructure_AB_hP4_186_b_b_OZn_300K__TE_755859253824_000 |