Jump to: Tests | Visualizers | Files | Wiki

Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001

Interatomic potential for Carbon (C), Hydrogen (H), Oxygen (O), Vanadium (V).
Use this Potential

Title
A single sentence description.
LAMMPS ReaxFF potential for reactions between hydrocarbons and vanadium oxide clusters (C-H-O-V) developed by Chenoweth et al. (2008) v001
Citations

This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on.

The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel.

The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied.

The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP).

Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis.

OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.

This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information.

Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the  .
Description LAMMPS ReaxFF potential for C-H-O-V systems ('pair_style reax/c' with potential file ffield.reax.V_O_C_H and additional control and charge equilibration information). The force field parameters were fit to a large quantum mechanics (QM) training set containing over 700 structures and energetics related to bond dissociations, angle and dihedral distortions, and reactions between hydrocarbons and vanadium oxide clusters. In addition, the training set contains charge distributions for small vanadium oxide clusters and the stabilities of condensed-phase systems including V2O5, VO2, and V2O3 in addition to metallic V (V0).
Species
The supported atomic species.
C, H, O, V
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin LAMMPS package 29-Feb-2019
Contributor Ellad B. Tadmor
Maintainer Ellad B. Tadmor
Developer Kimberly Chenoweth
Mu-Jeng Cheng
Jonas Oxgaard
Adri C. T. van Duin
William A. Goddard
Petter Persson
Published on KIM 2020
How to Cite

This Simulator Model originally published in [1] is archived in OpenKIM [2-4].

[1] Chenoweth K, Duin ACT van, Persson P, Cheng M-J, Oxgaard J, Goddard WA. Development and Application of a ReaxFF Reactive Force Field for Oxidative Dehydrogenation on Vanadium Oxide Catalysts. Journal of Physical Chemistry C. 2008;112(37):14645–54. doi:10.1021/jp802134x — (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] Chenoweth K, Cheng M-J, Oxgaard J, Duin ACT van, Goddard WA, Persson P. LAMMPS ReaxFF potential for reactions between hydrocarbons and vanadium oxide clusters (C-H-O-V) developed by Chenoweth et al. (2008) v001. OpenKIM; 2020. doi:10.25950/dade9954

[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.
SM_429148913211_001
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.
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
DOI 10.25950/dade9954
https://doi.org/10.25950/dade9954
https://commons.datacite.org/doi.org/10.25950/dade9954
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type reax
Simulator Potential reax/c
Run Compatibility portable-models
Previous Version Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_000

(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
F vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
D 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
F vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
F vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.
Results Files
N/A 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
N/A 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


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: H
Species: V
Species: O
Species: C


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: V
Species: C
Species: O


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: V
Species: O
Species: H
Species: C


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: O
Species: H
Species: V
Species: C


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: H
Species: V
Species: O
Species: C


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: C
Species: O
Species: H


Cubic Crystal Basic Properties Table

Species: C

Species: H

Species: O

Species: V





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 C v003 view 17742
Cohesive energy versus lattice constant curve for bcc O v003 view 2334
Cohesive energy versus lattice constant curve for bcc V v003 view 6873
Cohesive energy versus lattice constant curve for diamond C v003 view 21290
Cohesive energy versus lattice constant curve for diamond O v004 view 28724
Cohesive energy versus lattice constant curve for diamond V v004 view 8016
Cohesive energy versus lattice constant curve for fcc C v004 view 34582
Cohesive energy versus lattice constant curve for fcc O v004 view 38551
Cohesive energy versus lattice constant curve for fcc V v004 view 21981
Cohesive energy versus lattice constant curve for sc C v004 view 4714
Cohesive energy versus lattice constant curve for sc O v004 view 5890


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 C at zero temperature v006 view 57349
Elastic constants for bcc H at zero temperature v006 view 9430
Elastic constants for bcc O at zero temperature v006 view 22121
Elastic constants for bcc V at zero temperature v006 view 21897
Elastic constants for diamond C at zero temperature v001 view 1758345
Elastic constants for diamond H at zero temperature v001 view 57732
Elastic constants for diamond O at zero temperature v001 view 991137
Elastic constants for diamond V at zero temperature v001 view 28355
Elastic constants for fcc C at zero temperature v006 view 63263
Elastic constants for fcc H at zero temperature v006 view 75314
Elastic constants for fcc O at zero temperature v006 view 71734
Elastic constants for fcc V at zero temperature v006 view 26692
Elastic constants for sc C at zero temperature v006 view 12979
Elastic constants for sc H at zero temperature v006 view 9238
Elastic constants for sc O at zero temperature v006 view 20299


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/e8a7ed84

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 OV in AFLOW crystal prototype A11B6_aP34_2_11i_6i v001 view 940355
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A13B6_mC38_12_a6i_3i v001 view 712941
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A15B8_aP46_2_15i_8i v001 view 35127874
Equilibrium crystal structure and energy for CH in AFLOW crystal prototype A19B34_mP106_4_19a_34a v001 view 60550432
Equilibrium crystal structure and energy for CHOV in AFLOW crystal prototype A2B10C10D_mP92_14_2e_10e_10e_e v000 view 61178636
Equilibrium crystal structure and energy for HOV in AFLOW crystal prototype A2B2C_oP10_58_g_g_a v000 view 100934
Equilibrium crystal structure and energy for CHOV in AFLOW crystal prototype A2B4C6D_oP52_54_f_2f_2c2f_c v000 view 40153504
Equilibrium crystal structure and energy for HOV in AFLOW crystal prototype A2B5C2_mC18_12_i_a2i_i v000 view 201794
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_hP36_185_2cd_2c v001 view 549945
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_mC24_12_2ij_gi v001 view 421645
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_mC24_12_4i_2i v001 view 23444301
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_mP12_10_2mo_im v001 view 2552275
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_mP12_14_2e_e v001 view 130274
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_mP12_4_4a_2a v001 view 349550
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_mP36_4_12a_6a v001 view 1493852
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oI48_72_cdefg_k v001 view 2820945
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oP36_19_6a_3a v001 view 38820826
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_tI24_139_hi_j v001 view 492998
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_tI24_87_2h_h v001 view 26912809
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_tP36_92_3b_ab v001 view 783338
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_tP48_130_2g_g v001 view 35916497
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_tP48_138_2ij_j v001 view 1371008
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_tP6_136_f_a v001 view 71044
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A3B2_cI80_206_e_ad v001 view 1682155
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A3B2_hR10_167_e_c v001 view 486190
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype A3B2_oP40_62_a3cd_2cd v001 view 863348
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype A3B2C4_tP36_76_3a_2a_4a v000 view 32015789
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype A3B8C2_mP52_14_3e_8e_2e v000 view 2605356
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A5B2_mC28_15_e2f_f v001 view 394974
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A5B2_mP14_11_5e_2e v001 view 6903689
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A5B2_oP14_59_a2e_e v001 view 222923
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A5B2_oP28_62_5c_2c v001 view 426336
Equilibrium crystal structure and energy for CV in AFLOW crystal prototype A5B6_hP33_151_3a2b_3c v001 view 768966
Equilibrium crystal structure and energy for COV in AFLOW crystal prototype A6B6C_oP52_62_2c2d_2c2d_c v000 view 40933072
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A7B4_aP22_2_7i_4i v001 view 51565491
Equilibrium crystal structure and energy for CV in AFLOW crystal prototype A7B8_cP60_212_a2d_ce v001 view 595516
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A9B4_oP52_62_9c_4c v001 view 2435440
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A9B5_aP28_2_9i_ac4i v001 view 34798496
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v001 view 246997
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v001 view 9901221
Equilibrium crystal structure and energy for V in AFLOW crystal prototype A_cF4_225_a v001 view 87682
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v001 view 139069
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v001 view 106087
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v001 view 129498
Equilibrium crystal structure and energy for V in AFLOW crystal prototype A_cI2_229_a v001 view 84737
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v001 view 94823
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v001 view 104394
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v001 view 107412
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v001 view 236101
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v001 view 248837
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v001 view 212322
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v001 view 82529
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP2_194_c v001 view 128762
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v001 view 63240
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v001 view 61915
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP4_194_f v001 view 109695
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v001 view 59633
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v001 view 108958
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v001 view 339464
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v001 view 450999
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v001 view 84958
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v001 view 75755
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v001 view 250457
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v001 view 4287363
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v001 view 154750
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v001 view 79584
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v001 view 448643
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v001 view 245524
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v001 view 90038
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v001 view 81494286
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v001 view 149818
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oP24_61_3c v001 view 325992
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v001 view 71559
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_cP12_205_a_c v001 view 81645
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_hR24_167_be_cf v001 view 241549
Equilibrium crystal structure and energy for HV in AFLOW crystal prototype AB2_mC6_12_a_i v001 view 100271
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oC12_64_a_f v001 view 112566
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oP12_60_c_d v001 view 112419
Equilibrium crystal structure and energy for CV in AFLOW crystal prototype AB2_oP12_60_c_d v001 view 114553
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oP24_19_2a_4a v001 view 29236615
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_tI12_122_a_d v001 view 9474296
Equilibrium crystal structure and energy for HV in AFLOW crystal prototype AB2_tI24_141_c_h v001 view 492227
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_tP6_136_a_f v001 view 94455
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB2C2_oP20_33_a_2a_2a v000 view 177352
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB2C_hR24_161_b_2b_b v000 view 760353
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB2C_oP80_60_c2d_5d_c2d v000 view 1088994
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB3C3_mP28_14_e_3e_3e v000 view 1280481
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype AB8_tP18_136_a_2fi v001 view 110431
Equilibrium crystal structure and energy for CV in AFLOW crystal prototype AB_cF8_225_a_b v001 view 104394
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype AB_cF8_225_a_b v001 view 131486
Equilibrium crystal structure and energy for CH in AFLOW crystal prototype AB_cI16_199_a_a v001 view 124271
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB_cP8_198_a_a v001 view 79731
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB_hR16_161_ab_ab v001 view 1449293
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype AB_tP16_92_b_b v001 view 609136


Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002

Creators: Ilia Nikiforov
Contributor: ilia
Publication Year: 2019
DOI: https://doi.org/10.25950/dd36239b

Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS
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 448


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 C v007 view 19788
Equilibrium zero-temperature lattice constant for bcc H v007 view 6234
Equilibrium zero-temperature lattice constant for bcc O v007 view 4827
Equilibrium zero-temperature lattice constant for bcc V v007 view 9878
Equilibrium zero-temperature lattice constant for diamond C v007 view 41205
Equilibrium zero-temperature lattice constant for diamond H v007 view 25893
Equilibrium zero-temperature lattice constant for diamond O v007 view 29633
Equilibrium zero-temperature lattice constant for diamond V v007 view 43283
Equilibrium zero-temperature lattice constant for fcc C v007 view 23751
Equilibrium zero-temperature lattice constant for fcc H v007 view 27556
Equilibrium zero-temperature lattice constant for fcc O v007 view 26181
Equilibrium zero-temperature lattice constant for fcc V v007 view 17102
Equilibrium zero-temperature lattice constant for sc C v007 view 4316
Equilibrium zero-temperature lattice constant for sc H v007 view 4507
Equilibrium zero-temperature lattice constant for sc O v007 view 3772


Linear thermal expansion coefficient of cubic crystal structures v002

Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.
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 bcc V at 293.15 K under a pressure of 0 MPa v002 view 13047116


High-symmetry surface energies in cubic lattices and broken bond model v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/6c43a4e6

Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:

E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c

E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.

In Python, these two fits take the following form:

def BrokenBondFCC(params, index):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]

def BrokenBondBCC(params, x, y, z):


import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]
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 bcc V v004 view 563035


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 bcc V view 18377812


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 bcc V view 12012436


CohesiveEnergyVsLatticeConstant__TD_554653289799_003

EquilibriumCrystalStructure__TD_457028483760_000
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oP36_19_6a_3a v000 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_tI24_87_2h_h v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v000 other view
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP2_194_c v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v000 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v000 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v000 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_tI12_122_a_d v000 other view

EquilibriumCrystalStructure__TD_457028483760_001
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_aP36_1_24a_12a v001 other view
Equilibrium crystal structure and energy for HV in AFLOW crystal prototype A2B_cF12_225_c_a v001 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_mP6_14_e_a v001 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A2B_oP6_58_g_a v001 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A3B7_mC20_12_ai_d3i v001 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A5B2_oP14_31_a2b_b v001 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A5B3_aP32_2_10i_6i v001 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A5B3_mC32_15_e2f_cf v001 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A5B3_mP32_13_ef4g_ab2g v001 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A9B4_mC104_8_8a14b_8a4b v001 other view
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_cI2_229_a v001 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC16_12_2ij v001 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC4_12_i v001 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v001 other view
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_tP1_123_a v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oP6_58_a_g v001 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_tP12_92_a_b v001 other view

EquilibriumCrystalStructure__TD_457028483760_002
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A11B6_aP34_2_11i_6i v002 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A13B6_mC38_12_a6i_3i v002 other view
Equilibrium crystal structure and energy for OV in AFLOW crystal prototype A15B8_aP46_2_15i_8i v002 other view
Equilibrium crystal structure and energy for CH in AFLOW crystal prototype A19B34_mP106_4_19a_34a v002 other view
Equilibrium crystal structure and energy for CHOV in AFLOW crystal prototype A2B10C10D_mP92_14_2e_10e_10e_e v001 other view
Equilibrium crystal structure and energy for HOV in AFLOW crystal prototype A2B2C_oP10_58_g_g_a v001 other view
Equilibrium crystal structure and energy for CHOV in AFLOW crystal prototype A2B4C6D_oP52_54_f_2f_2c2f_c v001 other view
Equilibrium crystal structure and energy for HOV in AFLOW crystal prototype A2B5C2_mC18_12_i_a2i_i v001 other view
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype A2BC2_mP20_11_4e_2e_4e v001 other view

LatticeConstantCubicEnergy__TD_475411767977_007
Test Error Categories Link to Error page
Equilibrium zero-temperature lattice constant for sc V v007 other view

LatticeConstantHexagonalEnergy__TD_942334626465_005

LinearThermalExpansionCoeffCubic__TD_522633393614_001

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000
Test Error Categories Link to Error page
Monovacancy formation energy and relaxation volume for bcc V mismatch view

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001
Test Error Categories Link to Error page
Monovacancy formation energy and relaxation volume for sc O other view

VacancyFormationMigration__TD_554849987965_000
Test Error Categories Link to Error page
Vacancy formation and migration energy for bcc V mismatch view

VacancyFormationMigration__TD_554849987965_001
Test Error Categories Link to Error page
Vacancy formation and migration energy for sc O other view

No Driver
Verification Check Error Categories Link to Error page
MemoryLeak__VC_561022993723_004 other view
PeriodicitySupport__VC_895061507745_004 other view
UnitConversion__VC_128739598203_000 mismatch view



Wiki is ready to accept new content.

Login to edit Wiki content