Title
A single sentence description.
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Tersoff-style three-body potential for PtC developed by Albe, Nordlund, and Averback (2002) v003 |
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Citations
This panel presents the list of papers that cite the interatomic potential whose page you are on (by its primary sources given below in "How to Cite"). Articles marked by the green star have been determined to have used the potential in computations (as opposed to only citing it as background information) by a machine learning (ML) algorithm developed by the KIM Team that analyzes the full text of the papers. Articles that do not use it are marked with a null symbol, and in cases where no information is available a question mark is shown. The full text of the articles used to train the ML algorithm is provided by the Allen Institute for AI through the Semantic Scholar project. The word cloud to the right is built from the abstracts of the primary sources and using papers to give a sense of the types of physical phenomena to which this interatomic potential is applied. IMPORTANT NOTE: Usage can only be determined for articles for which Semantic Scholar can provide OpenKIM with the full text. Where this is not the case, we ask the community for help in determining usage. If you know whether an article did or did not use a potential, let us know by clicking the cloud icon by the article and completing a one question form. |
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Description
A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.
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Tersoff-style potential for PtC by Albe, Nordlund, and Averback. The C-C interaction is potential II from Brenner, Phys. Rev. B 42, 9458 (1990) without the overbinding correction. |
Species
The supported atomic species.
| C, Pt |
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
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None |
Contributor |
Tobias Brink |
Maintainer |
Tobias Brink |
Implementer | Tobias Brink |
Developer |
Karsten Albe Kai Nordlund Robert S. Averback |
Published on KIM | 2021 |
How to Cite | Click here to download this citation in BibTeX format. |
Funding | Not available |
Short KIM ID
The unique KIM identifier code.
| MO_500121566391_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.
| Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_003 |
DOI |
10.25950/38eedd2b https://doi.org/10.25950/38eedd2b https://search.datacite.org/works/10.25950/38eedd2b |
KIM Item Type
Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
| Portable Model using Model Driver Tersoff_LAMMPS__MD_077075034781_004 |
Driver | Tersoff_LAMMPS__MD_077075034781_004 |
KIM API Version | 2.2 |
Potential Type | tersoff |
Previous Version | Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_002 |
Grade | Name | Category | Brief Description | Full Results | Aux File(s) |
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P | vc-species-supported-as-stated | mandatory | The model supports all species it claims to support; see full description. |
Results | Files |
P | vc-periodicity-support | mandatory | Periodic boundary conditions are handled correctly; see full description. |
Results | Files |
P | vc-permutation-symmetry | mandatory | Total energy and forces are unchanged when swapping atoms of the same species; see full description. |
Results | Files |
A | vc-forces-numerical-derivative | consistency | Forces computed by the model agree with numerical derivatives of the energy; see full description. |
Results | Files |
P | vc-dimer-continuity-c1 | informational | The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description. |
Results | Files |
P | vc-objectivity | informational | Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description. |
Results | Files |
P | vc-inversion-symmetry | informational | Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description. |
Results | Files |
P | vc-memory-leak | informational | The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description. |
Results | Files |
P | vc-thread-safe | mandatory | The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description. |
Results | Files |
N/A | vc-unit-conversion | mandatory | The model is able to correctly convert its energy and/or forces to different unit sets; see full description. |
Results | Files |
This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.
This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.
Test | 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) |
---|---|---|---|
Cohesive energy versus lattice constant curve for bcc C v003 | view | 1485 | |
Cohesive energy versus lattice constant curve for bcc Pt v003 | view | 821 | |
Cohesive energy versus lattice constant curve for diamond C v003 | view | 1106 | |
Cohesive energy versus lattice constant curve for diamond Pt v003 | view | 1295 | |
Cohesive energy versus lattice constant curve for fcc C v003 | view | 1358 | |
Cohesive energy versus lattice constant curve for fcc Pt v003 | view | 1042 | |
Cohesive energy versus lattice constant curve for sc C v003 | view | 1074 | |
Cohesive energy versus lattice constant curve for sc Pt v003 | view | 1264 |
Test | 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) |
---|---|---|---|
Elastic constants for bcc C at zero temperature v006 | view | 3506 | |
Elastic constants for bcc Pt at zero temperature v006 | view | 10835 | |
Elastic constants for diamond C at zero temperature v001 | view | 8877 | |
Elastic constants for diamond Pt at zero temperature v001 | view | 15036 | |
Elastic constants for fcc C at zero temperature v006 | view | 4359 | |
Elastic constants for fcc Pt at zero temperature v006 | view | 3064 | |
Elastic constants for sc C at zero temperature v006 | view | 3222 | |
Elastic constants for sc Pt at zero temperature v006 | view | 3443 |
Test | 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) |
---|---|---|---|
Cohesive energy and equilibrium lattice constant of graphene v002 | view | 284 |
Test | 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) |
---|---|---|---|
Equilibrium zero-temperature lattice constant for bcc C v007 | view | 2527 | |
Equilibrium zero-temperature lattice constant for bcc Pt v007 | view | 2085 | |
Equilibrium zero-temperature lattice constant for diamond C v007 | view | 2653 | |
Equilibrium zero-temperature lattice constant for diamond Pt v007 | view | 2274 | |
Equilibrium zero-temperature lattice constant for fcc C v007 | view | 2496 | |
Equilibrium zero-temperature lattice constant for fcc Pt v007 | view | 1864 | |
Equilibrium zero-temperature lattice constant for sc C v007 | view | 2180 | |
Equilibrium zero-temperature lattice constant for sc Pt v007 | view | 2274 |
Test | 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) |
---|---|---|---|
Equilibrium lattice constants for hcp Pt v005 | view | 19048 |
Test | 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) |
---|---|---|---|
Linear thermal expansion coefficient of diamond C at 293.15 K under a pressure of 0 MPa v001 | view | 38971539 | |
Linear thermal expansion coefficient of fcc Pt at 293.15 K under a pressure of 0 MPa v001 | view | 99074318 |
Test | 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) |
---|---|---|---|
Phonon dispersion relations for fcc Pt v004 | view | 66368 |
Test | 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) |
---|---|---|---|
Stacking and twinning fault energies for fcc Pt v002 | view | 28105018 |
Test | 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) |
---|---|---|---|
Broken-bond fit of high-symmetry surface energies in fcc Pt v004 | view | 125756 |
Test | Error Categories | Link to Error page |
---|---|---|
Elastic constants for hcp Pt at zero temperature v004 | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
Equilibrium lattice constants for hcp C v005 | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
Monovacancy formation energy and relaxation volume for fcc Pt | mismatch | view |
Test | Error Categories | Link to Error page |
---|---|---|
Vacancy formation and migration energy for fcc Pt | mismatch | view |
Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_003.txz | Tar+XZ | Linux and OS X archive |
Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_003.zip | Zip | Windows archive |
This Model requires a Model Driver. Archives for the Model Driver Tersoff_LAMMPS__MD_077075034781_004 appear below.
Tersoff_LAMMPS__MD_077075034781_004.txz | Tar+XZ | Linux and OS X archive |
Tersoff_LAMMPS__MD_077075034781_004.zip | Zip | Windows archive |