| Title
A single sentence description.
|
Unconstrained equilibrium crystal structure and energy of Silver expressed in PCFF-INTERFACE atom types and bonding v000 |
|---|---|
| Description | Computes the equilibrium crystal structure and energy of Silver 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.
| Ag |
| 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 Silver expressed in PCFF-INTERFACE atom types and bonding v000 [Internet]. OpenKIM; 2023. Available from: https://openkim.org/cite/TE_314538851176_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_314538851176_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_Silver__TE_314538851176_000 |
| Citable Link | https://openkim.org/cite/TE_314538851176_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 |
| EquilibriumCrystalStructure_Unconstrained_TypeLabels_PCFF_INTERFACE_Silver__TE_314538851176_000.txz | Tar+XZ | Linux and OS X archive |
| EquilibriumCrystalStructure_Unconstrained_TypeLabels_PCFF_INTERFACE_Silver__TE_314538851176_000.zip | Zip | Windows archive |
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 |