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TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000

Interatomic potential for Silicon (Si).
Use this Potential

Title
A single sentence description.
 Parallel NequIP 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 general purpose parallel NequIP equivariant graph neural network (GNN) interatomic potential for Si. The model is trained on the GAP Si PRX (Bartók et al., Phys. Rev. X, 8:041048, 2018) dataset consisting of 2475 configurations, inluding bulk diamond, beta-Sn, hexagonal, bcc, fcc, hcp, liquid, and amorphous silicon configurations, as well as diamond surfaces, vacancies, divacancy, and interstitial faults, and additional rare configurations includingsp2 and sp bonded Si. Given the wide variety of configurations this model was trained on, it is suitable for simulating diverse Si structures. The model has a cutoff radius of 4 angstroms, with the following hyperparameters: maximum order of spherical harmonics set to 1, size of intermediate features set to 64, and the number of graph convolutions set to 3. The model was trained until the error did not improve for 50 validation steps, and an adaptive learning rate < 10^-6 was achieved.
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
Ellad B. Tadmor
Stefano Martiniani
Published on KIM 2024
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_196181738937_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_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000
DOI 10.25950/d7a965ba
https://doi.org/10.25950/d7a965ba
https://commons.datacite.org/doi.org/10.25950/d7a965ba
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 nequip

Verification Check Dashboard

(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
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
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

Visualizers (in-page)


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



Tests


ClusterEnergyAndForces__TD_000043093022_003
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 58087
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 58937
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 75889
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 101375
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 103952
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 97842
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 66593
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 62947
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 63798
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 98136
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 61185
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 60031
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 68963
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 65378
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 157033
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 90700
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 101302
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 89154
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CohesiveEnergyVsLatticeConstant__TD_554653289799_003
Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.
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 Si v004 view 855986
Cohesive energy versus lattice constant curve for diamond Si v004 view 847004
Cohesive energy versus lattice constant curve for fcc Si v004 view 1738843
Cohesive energy versus lattice constant curve for sc Si v004 view 833752

ElasticConstantsCubic__TD_011862047401_006
Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
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 Si at zero temperature v006 view 1009895393
Elastic constants for diamond Si at zero temperature v001 view 842269642
Elastic constants for fcc Si at zero temperature v006 view 277346615
Elastic constants for sc Si at zero temperature v006 view 984277226

EquilibriumCrystalStructure__TD_457028483760_002
Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
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 crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v002 view 463177192
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v002 view 3914159
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v002 view 4565506
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v002 view 35786042
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v002 view 123208398
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v002 view 27732444
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v002 view 19348232
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v002 view 14548557
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v002 view 86561732
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v002 view 260127583
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v002 view 10283691
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v002 view 123311205
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v002 view 466251068
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v002 view 290015518
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v002 view 200050903
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v002 view 324829843
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v002 view 175038076
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v002 view 9361232
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v002 view 112653795
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v002 view 1055937212

LatticeConstantCubicEnergy__TD_475411767977_007
Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
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 Si v007 view 293077100
Equilibrium zero-temperature lattice constant for diamond Si v007 view 182178271
Equilibrium zero-temperature lattice constant for fcc Si v007 view 439126479
Equilibrium zero-temperature lattice constant for sc Si v007 view 29094561

LatticeConstantHexagonalEnergy__TD_942334626465_005
Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
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 Si v005 view 13020274707

TriclinicPBCEnergyAndForces__TD_892847239811_003
Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v003

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c3dca28e

Given an extended xyz file corresponding to a non-orthogonal periodic box of atoms, use LAMMPS to compute the total potential energy and atomic forces.
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)
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 47927
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 45129
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 45203
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 38945
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 39902
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 38430
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 38724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 38724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 32264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 28132
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 28375
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 46307
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 29955
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 40050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 38135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 41669
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 47117
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 44982
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 29651
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 39461
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 30866
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 27160
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 26917
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 44614
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 39313
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 27160
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 39829
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 29772
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 30380
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 42553
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 46086
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 33296
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 33843
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 27524
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 38356
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 38356
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 45056
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 46013
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 27038
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 45497
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 44172
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 36213
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 32142
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 36274
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 27403
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 39240
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 46160
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 27281
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 47338
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 27099
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 27099
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 46602
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 27646
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 27160
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 26917
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 40639
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 44467
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 40491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 32628
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 29286
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 32871
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 27342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 47412
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 45718
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 35362
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 47927
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 41522
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 38724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 33053
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 46675
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 42921
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 41448
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 46455
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 46896
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 31170
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 38798
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 30015
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 39313
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 29408
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 37841
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 30805
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 45129
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 29590
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 30076
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 44982
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 45571
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 46086
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 29469
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 30805
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 28314
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 40639
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 37620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 41080
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 27099
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 39681
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 46602
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 26613
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 46896
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 26917
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 38430
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 26613
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 27038
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 29590
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 45866
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 29833
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 33783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 38872
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 27281
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 43068
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 40859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 27403
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 27099
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 34876
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 37620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 38798
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 34694
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 27707
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 45645
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 26856
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 27281
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 42626
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 26674
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 28679
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 27707
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 40344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 38651
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 37694
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 39976
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 46013
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 46602
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 48001
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 45718
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 41522
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 45497
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 31899
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 45939
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 33600
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 46234
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 42553
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 32993
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 35423
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 33783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 44320
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 46823
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 46160
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 31838
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 33722
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 31413
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 27160
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 45203
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 47117
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 41669
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 43951
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 39681
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 33236
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 47264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 41743
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 39240
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 42847
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 40123
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 27889
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 27585
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 46896
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 27889
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 27646
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 37489
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 39902
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 28071
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 46381
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 27585
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 34208
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 30988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 47632
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 30441
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 41448
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 28861
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 28436
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 35848
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 28800
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 29104
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 41301
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 35119
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 39829
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 48295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 42700

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001
Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/fca89cea

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.
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)
Monovacancy formation energy and relaxation volume for diamond Si view 35231914518

VacancyFormationMigration__TD_554849987965_001
Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/c27ba3cd

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.
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)
Vacancy formation and migration energy for diamond Si view 34020021807


Errors

ClusterEnergyAndForces__TD_000043093022_003
Test Error Categories Link to Error page
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view
Conjugate gradient relaxation of random finite cluster of Si atoms v003 other view

EquilibriumCrystalStructure__TD_457028483760_002

TriclinicPBCEnergyAndForces__TD_892847239811_003
Test Error Categories Link to Error page
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 other view
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 other view


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CMakeLists.txt
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NEQUIP_L1_4A_GAP_Si.pt
file.param
kimprovenance.edn
kimspec.edn

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