| Title
A single sentence description.
|
Broken-bond fit of high-symmetry surface energies in fcc Ca v004 |
|---|---|
| Description | Computes the formation energy of several high-symmetry surfaces in fcc Ca and uses them to fit a broken-bond model |
| Species
The supported atomic species.
| Ca |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
Computer-generated |
| Contributor |
Matt Bierbaum |
| Maintainer |
Matt Bierbaum |
| Published on KIM | 2019 |
| How to Cite |
This Test is archived in OpenKIM [1-4]. [1] Bierbaum M. Broken-bond fit of high-symmetry surface energies in fcc Ca v004 [Internet]. OpenKIM; 2019. Available from: https://openkim.org/cite/TE_402264927720_004 [2] Bierbaum M. High-symmetry surface energies in cubic lattices and broken bond model v004. OpenKIM; 2019. doi:10.25950/6c43a4e6 [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 Click here to download the above citation in BibTeX format. |
| Funding | Not available |
| Short KIM ID
The unique KIM identifier code.
| TE_402264927720_004 |
| 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.
| SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ca__TE_402264927720_004 |
| Citable Link | https://openkim.org/cite/TE_402264927720_004 |
| KIM Item Type | Test |
| Driver | SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004 |
| Properties
Properties as defined in kimspec.edn.
These properties are inhereted from the Test Driver.
| |
| KIM API Version | 2.0 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
This Simulator Name is inhereted from the Test Driver.
| 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 | SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ca__TE_402264927720_003 |
| 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) |
|---|---|---|---|
| EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 | view | 19257 |
| 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) |
|---|---|---|---|
| LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 | view | 62123 |
| 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) |
|---|---|---|---|
| MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 | view | 93980 | |
| MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002 | view | 183862 |
| 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) |
|---|---|---|---|
| Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_004 | view | 357679 | |
| Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Ca__MO_887105884651_004 | view | 96540 | |
| Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_004 | view | 325040 |
| 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_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 | view | 14858747 |
| Model | Error Categories | Link to Error page |
|---|---|---|
| MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 | other | view |
| MEAM_LAMMPS_KimJeonLee_2015_MgCa__MO_611309973581_002 | other | view |
| Model | Error Categories | Link to Error page |
|---|---|---|
| Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 | other | view |
| SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ca__TE_402264927720_004.txz | Tar+XZ | Linux and OS X archive |
| SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ca__TE_402264927720_004.zip | Zip | Windows archive |
This Test requires a Test Driver. Archives for the Test Driver SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004 appear below.
| SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004.txz | Tar+XZ | Linux and OS X archive |
| SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004.zip | Zip | Windows archive |