Current potential: SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000
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Title
A single sentence description.
A quadratic spectral neighbor analysis potential for Si developed by Yunxing Zuo v000
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 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.
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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.
A quadratic spectral neighbor analysis potential for Si. The potential is trained against diverse and large materials data, including bulk diamond Si, strained diamond Si, ab-initio molecular dynamics (AIMD) simulated random structures, melted structures, vacancy-containing structures, surfaces. The potential gives accurate predictions of structural energies, forces, elasticity, lattice parameters, vacancy migration energy, equation-of-state, phonon.
Species
The supported atomic species.
Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
This potential is designed for Si diamond systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 12Dec2018. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.
This Model originally published in [1] is archived in OpenKIM [2-5].
[1] Zuo Y, Chen C, Li X, Deng Z, Chen Y, Behler J, et al. Performance and Cost Assessment of Machine Learning Interatomic Potentials. The Journal of Physical Chemistry A. 2020;124(4):731–45. doi:10.1021/acs.jpca.9b08723 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information.
[2] Zuo Y. A quadratic spectral neighbor analysis potential for Si developed by Yunxing Zuo v000. OpenKIM; 2020. doi:10.25950/aaa63983
[3] Zuo Y. Spectral neighbor analysis potential (SNAP) model driver v000. OpenKIM; 2019. doi:10.25950/f4fae493
[4] 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
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.
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).
The letter grade A was assigned because the normalized error in the computation was 1.57959e-10 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.
vc-forces-numerical-derivative
consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
The model is C^1 continuous. This means that the model has continuous energy and continuous first derivative.
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.
Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.
vc-objectivity
informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
All threads give identical results for tested case. Model appears to be thread-safe.
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.
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.
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
This potential is designed for Si diamond systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 12Dec2018. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.
Given an xyz file corresponding to a finite cluster of atoms, this Test Driver computes the total potential energy and atomic forces on the configuration. The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.
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)