| Title
A single sentence description.
|
Unconstrained equilibrium crystal structure and energy of Pyrophyllite expressed in PCFF-INTERFACE atom types and bonding v000 |
|---|---|
| Description | Computes the equilibrium crystal structure and energy of Pyrophyllite expressed in PCFF-INTERFACE atom types and bonding by performing an unconstrained relaxation of the unit cell and atomic positions. Initial geometry and bonding topology obtained from CHARMM-GUI. |
| Species
The supported atomic species.
| Al, H, O, Si |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
Computer generated |
| Contributor |
I Nikiforov |
| Maintainer |
I Nikiforov |
| Developer |
I Nikiforov Ellad B. Tadmor Daniel S. Karls Moon-ki Choi |
| Published on KIM | 2023 |
| How to Cite |
This Test originally published in [1-2] is archived in OpenKIM [3-6]. [1] Jo S, Kim T, Iyer VG, Im W. CHARMM-GUI: A web-based graphical user interface for CHARMM. Journal of Computational Chemistry [Internet]. 2008;29(11):1859–65. Available from: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.20945 doi:10.1002/jcc.20945 [2] Choi YK, Kern NR, Kim S, Kanhaiya K, Afshar Y, Jeon SH, et al. CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems. Journal of Chemical Theory and Computation [Internet]. 2022;18(1):479–93. Available from: https://doi.org/10.1021/acs.jctc.1c00996 doi:10.1021/acs.jctc.1c00996 [3] Nikiforov I, Tadmor EB, Karls DS, Choi M-ki. Unconstrained equilibrium crystal structure and energy of Pyrophyllite expressed in PCFF-INTERFACE atom types and bonding v000 [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_060007452167_000 [4] Nikiforov I, Tadmor EB, Choi M-ki, Karls DS. Equilibrium structure and energy for a crystal specified using LAMMPS type labels at zero temperature and pressure v000. OpenKIM; 2023. doi:10.25950/86dce899 [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 Click here to download the above citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_060007452167_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.
| EquilibriumCrystalStructure_Unconstrained_TypeLabels_PCFF_INTERFACE_Pyrophyllite__TE_060007452167_000 |
| Citable Link | https://openkim.org/cite/TE_060007452167_000 |
| KIM Item Type | Test |
| Driver | EquilibriumCrystalStructure_Unconstrained_TypeLabels__TD_495406822220_000 |
| Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
| |
| KIM API Version | 2.3 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
This Simulator Name is inhereted from the Test Driver.
| LAMMPS |
| Programming Language(s)
The programming languages used in the code and the percentage of the code written in each one.
| 100.00% Python |
| Model | Test Results | Link to Test Results page | Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.
Measured in Millions of Whetstone Instructions (MWI) |
|---|---|---|---|
| Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 | view | 2453256 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_001 | other | view |
This Test requires a Test Driver. Archives for the Test Driver EquilibriumCrystalStructure_Unconstrained_TypeLabels__TD_495406822220_000 appear below.
| EquilibriumCrystalStructure_Unconstrained_TypeLabels__TD_495406822220_000.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_Unconstrained_TypeLabels__TD_495406822220_000.zip | Zip | Windows archive |