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TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000

Interatomic potential for Silicon (Si).
Use this Potential

Title
A single sentence description.
Parallel MACE Equivariant GNN for Si developed by Gupta et al. (2024) v000
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 parallel MACE equivariant graph neural network for Si. This is a general purpose MLIP for Silicon, which can be employed for miscellaneous tasks owing to the broad dataset used in training. It was trained with a cutoff radius of 4 angstroms with max order of spherical harmonics set to 1. The hidden representation was set to 32x0e + 32x1o, meaning that it has equivariant symmetry equivalent to spherical harmonics of order 1 (1o). Number of graph convolutions to 3, correlation order was set to 2 (max tensor product body order = 3). For training, the GAP Si PRX (Bartók et al. Phys. Rev. X 8, 041048) dataset was used. The model was trained on energy and forces, with weight 1 and 1000 respectively. The model was trained till convergence, then the best model performing model on validation set selected.
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.
None
Contributor Amit Gupta
Maintainer Amit Gupta
Developer Amit Gupta
Stefano Martiniani
Ellad B. Tadmor
Published on KIM 2024
How to Cite

This Model originally published in [1] is archived in OpenKIM [2-5].

[1] Bartók AP, Kermode J, Bernstein N, Csányi G. Machine learning a general-purpose interatomic potential for silicon. Physical Review X. 2018;8(4):041048. doi:10.1103/PhysRevX.8.041048

[2] Gupta A, Martiniani S, Tadmor EB. Parallel MACE Equivariant GNN for Si developed by Gupta et al. (2024) v000. OpenKIM; 2024. doi:10.25950/6f365f7b

[3] Gupta A, Karls DS. Torch ML model driver v000. OpenKIM; 2024. doi:10.25950/cb89acff

[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

[5] 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.
MO_781946209112_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.
TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000
DOI 10.25950/6f365f7b
https://doi.org/10.25950/6f365f7b
https://commons.datacite.org/doi.org/10.25950/6f365f7b
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 TorchML__MD_173118614730_000
DriverTorchML__MD_173118614730_000
KIM API Version2.3
Potential Type mace

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
P vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
F 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
F vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
F 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
F 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


BCC Lattice Constant

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.

Species: Si


Cohesive Energy Graph

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.

Species: Si


Diamond Lattice Constant

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.

Species: Si


Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.

(No matching species)

FCC Elastic Constants

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.

Species: Si


FCC Lattice Constant

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.

Species: Si


FCC Stacking Fault Energies

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.

(No matching species)

FCC Surface Energies

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.

(No matching species)

SC Lattice Constant

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.

Species: Si


Cubic Crystal Basic Properties Table

Species: Si





Conjugate gradient relaxation of atomic cluster v003

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/b47dd4c4

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)
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 55170
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 57418
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 79216
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56081
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56081
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75461
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 60335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 73400
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 81719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 82381
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75461
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 56871
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54927
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 54016
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