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Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000

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

Title
A single sentence description.
LAMMPS ReaxFF potential for C-H-N-O systems developed by Fthenakis et al. (2022) v001
Description The here described potential belongs to the type of Reax potentials, which is designed to describe interactions between condensed carbon phases (like graphene, diamond etc) and molecules composed of C, H, O and/or N atoms. It is a hybrid potential combining two other Reax potentials, namely the C-2013 potential (Srinivasan, S. G., van Duin, A. C. T., and Ganesh, P., J. Phys. Chem. A 119, 571–580 (2015)) for carbon condensed phases and RDX potential (Strachan, A., van Duin, A. C. T., Chakraborty, D., Dasgupta, S., and Goddard, W. A., Phys. Rev. Lett. 91, 098301 (2003)) for interactions between C/H/O/N atoms and molecules composed of C/H/O/N atoms, originally designed to describe initial chemical events in nitramine RDX explosions. The potential considers a hypothetical new species denoted as Cg, representing the carbon atoms in condensed carbon phases, and C, representing the carbon atoms in all other cases. The interactions between C/H/O/N atoms are described by the RDX potential, while the interactions between Cg-Cg atoms are described by a slightly modified C-2013 potential. Moreover, the interactions between Cg-C, Cg-H, Cg-O and Cg-N are also described by RDX potential, as if Cg was a C atom. The modification of GR-RDX-2021 potential with respect to the C-2013 for the Cg-Cg interactions has to do with the 39 general parameters of the potential, which has been chosen to be the parameters of the RDX potential.
Species
The supported atomic species.
C, H, N, O
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
The applicability of the potential for 3-fold coordinated C systems, in comparison with other ReaxFFs can be found in Fthenakis Z.G., Petsalakis I.D., Tozzini V. and Lathiotakis N.N., Front. Chem. 10, 951261 (2022),
https://www.frontiersin.org/articles/10.3389/fchem.2022.951261
Content Origin Fthenakis Z.G., Petsalakis I.D., Tozzini V. and Lathiotakis N.N., Front. Chem. 10, 951261 (2022)

https://www.frontiersin.org/articles/10.3389/fchem.2022.951261
Contributor Zacharias Fthenakis
Maintainer Zacharias Fthenakis
Developer Zacharias Fthenakis
I. Petsalakis
V Tozzini
N. N. Lathiotakis
Published on KIM 2023
How to Cite

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

[1] Fthenakis ZG, Petsalakis ID, Tozzini V, Lathiotakis NN. Evaluating the performance of ReaxFF potentials for sp2 carbon systems (graphene, carbon nanotubes, fullerenes) and a new ReaxFF potential. Frontiers in Chemistry [Internet]. 2022;10. Available from: https://www.frontiersin.org/articles/10.3389/fchem.2022.951261 doi:10.3389/fchem.2022.951261

[2] Fthenakis Z, Petsalakis I, Tozzini V, Lathiotakis NN. LAMMPS ReaxFF potential for C-H-N-O systems developed by Fthenakis et al. (2022) v001. OpenKIM; 2023. doi:10.25950/88a246c7

[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 Award Title: EU-H2020 FETPROACT LESGO
Award Number: 952068
Funder: European Union

Award Title: MONSTRE-2D PRIN2017 KFMJ8E
Funder: Italian Ministry of University and Research

Award Title: nanoporous GrAphene membrane made without Transfer for gas Separation–GATES
Award Number: MIS 5041612
Funder: European Regional Development Fund

Short KIM ID
The unique KIM identifier code.
SM_198543900691_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.
Sim_LAMMPS_reaxFF_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000
DOI 10.25950/88a246c7
https://doi.org/10.25950/88a246c7
https://commons.datacite.org/doi.org/10.25950/88a246c7
KIM Item TypeSimulator Model
KIM API Version2.2
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type reax
Simulator Potential reaxff
Run Compatibility portable-models

(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
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
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: 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: O
Species: C
Species: N


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: N
Species: C
Species: H


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: N
Species: O
Species: H


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: O
Species: C
Species: N


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: N
Species: C


Cubic Crystal Basic Properties Table

Species: C

Species: H

Species: N

Species: O



Disclaimer From Model Developer

The applicability of the potential for 3-fold coordinated C systems, in comparison with other ReaxFFs can be found in Fthenakis Z.G., Petsalakis I.D., Tozzini V. and Lathiotakis N.N., Front. Chem. 10, 951261 (2022),
https://www.frontiersin.org/articles/10.3389/fchem.2022.951261



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 v004 view 47043
Cohesive energy versus lattice constant curve for bcc N v004 view 25105
Cohesive energy versus lattice constant curve for bcc O v004 view 35825
Cohesive energy versus lattice constant curve for diamond C v004 view 45165
Cohesive energy versus lattice constant curve for diamond N v004 view 48810
Cohesive energy versus lattice constant curve for diamond O v004 view 31300
Cohesive energy versus lattice constant curve for fcc N v004 view 54995
Cohesive energy versus lattice constant curve for fcc O v004 view 51976
Cohesive energy versus lattice constant curve for sc C v004 view 6176
Cohesive energy versus lattice constant curve for sc N v004 view 21135
Cohesive energy versus lattice constant curve for sc O v004 view 4704


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 67036
Elastic constants for bcc H at zero temperature v006 view 31787
Elastic constants for bcc N at zero temperature v006 view 40281
Elastic constants for bcc O at zero temperature v006 view 90320
Elastic constants for diamond C at zero temperature v001 view 3060551
Elastic constants for diamond H at zero temperature v001 view 152468
Elastic constants for diamond N at zero temperature v001 view 524546
Elastic constants for diamond O at zero temperature v001 view 607760
Elastic constants for fcc H at zero temperature v006 view 276519
Elastic constants for fcc N at zero temperature v006 view 68259
Elastic constants for fcc O at zero temperature v006 view 121212
Elastic constants for sc C at zero temperature v006 view 21129
Elastic constants for sc H at zero temperature v006 view 35853
Elastic constants for sc N at zero temperature v006 view 27839
Elastic constants for sc O at zero temperature v006 view 18037


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 CH in AFLOW crystal prototype A19B34_mP106_4_19a_34a v001 view 33612175
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B8C2D3_oP60_33_2a_8a_2a_3a v000 view 58285939
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype A3B2_oP40_62_a3cd_2cd v001 view 37242918
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A3B6C2D2_mP52_14_3e_6e_2e_2e v000 view 42902641
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A3B6C4D3_mC128_15_3f_6f_4f_3f v000 view 98481554
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A3B7C3D5_mC72_15_ef_e3f_ef_e2f v000 view 66351801
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A3B8C2D_aP56_2_6i_16i_4i_2i v000 view 49407233
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A3B8C3D3_mP68_14_3e_8e_3e_3e v000 view 52196566
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A3B9C3D2_oP68_19_3a_9a_3a_2a v000 view 54378752
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A4B11CD10_aP52_2_4i_11i_i_10i v000 view 53657933
Equilibrium crystal structure and energy for HNO in AFLOW crystal prototype A4B2C3_oP18_59_ef_ab_ae v000 view 10813600
Equilibrium crystal structure and energy for HNO in AFLOW crystal prototype A4B2C3_oP72_56_4e_cde_cd2e v000 view 58673992
Equilibrium crystal structure and energy for HNO in AFLOW crystal prototype A4B2C3_tP72_77_8d_ab2c2d_6d v000 view 55943850
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A4B9CD4_mP72_14_4e_9e_e_4e v000 view 63029602
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A5B12C2D_oP40_31_3ab_2a5b_2a_a v000 view 1277095
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A5B14C2D2_mP92_14_5e_14e_2e_2e v000 view 65828433
Equilibrium crystal structure and energy for HNO in AFLOW crystal prototype A5B3C3_mP44_14_5e_3e_3e v000 view 115042780
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A5B4_hR18_161_2ab_ab v001 view 37583192
Equilibrium crystal structure and energy for HNO in AFLOW crystal prototype A5BC2_mP32_14_5e_e_2e v000 view 50721138
Equilibrium crystal structure and energy for HNO in AFLOW crystal prototype A7BC6_oP56_19_7a_a_6a v000 view 2062478
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A8B9CD9_mC216_15_8f_9f_f_9f v000 view 189248047
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v001 view 243095
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v001 view 5113754
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v001 view 162333
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v001 view 109915
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v001 view 126186
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cI20_217_ce v001 view 243757
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cI8_199_a v001 view 111830
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v001 view 97915
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v001 view 65890
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v001 view 141646
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cP8_205_c v001 view 94823
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v001 view 257451
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v001 view 166235
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v001 view 256936
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v001 view 99682
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hP2_194_c v001 view 79363
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v001 view 85400
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v001 view 79510
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP4_194_f v001 view 119339
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hP4_194_f v001 view 54626
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v001 view 75387
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v001 view 118529
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v001 view 626805
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v001 view 481036
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_hR16_167_cf v001 view 1109903
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v001 view 107633
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v001 view 75608
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v001 view 243169
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v001 view 3496385
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v001 view 216960
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v001 view 88565
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v001 view 447834
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v001 view 176984
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v001 view 104394
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v001 view 2887764
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v001 view 174996
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oP24_61_3c v001 view 435686
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v001 view 72958
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_tP4_136_f v001 view 70308
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB2_cI36_199_b_c v001 view 240076
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB2_cI36_204_d_g v001 view 428692
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB2_cI36_204_e_g v001 view 377968
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_cP12_205_a_c v001 view 72222
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype AB2_hP6_164_c_2d v001 view 94234
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_hR24_167_be_cf v001 view 42279664
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB2_mP12_11_2e_2ef v001 view 4241645
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB2_mP12_14_e_2e v001 view 216371
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype AB2_oC12_36_a_2a v001 view 14775045
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oC12_64_a_f v001 view 112860
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oP12_60_c_d v001 view 119781
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oP24_19_2a_4a v001 view 213573
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oP6_58_a_g v001 view 65449
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_tI12_122_a_d v001 view 100492
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype AB2_tI24_122_d_e v001 view 471392
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype AB2_tI6_119_a_f v001 view 65301
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype AB2_tP6_113_a_e v001 view 87314
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_tP6_136_a_f v001 view 73915
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype AB2C2_mP40_14_2e_4e_4e v000 view 41178743
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB2C2_oP20_33_a_2a_2a v000 view 10822361
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype AB2C2_oP40_61_c_2c_2c v000 view 49538793
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB2C2D2_oP56_19_2a_4a_4a_4a v000 view 55058931
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB2C_hR24_161_b_2b_b v000 view 986883
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB2C_oP80_60_c2d_5d_c2d v000 view 61607401
Equilibrium crystal structure and energy for HN in AFLOW crystal prototype AB3_mC64_9_4a_12a v001 view 50675052
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype AB3C3_mP28_14_e_3e_3e v000 view 47517689
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB3C5D4_oP52_19_a_3a_5a_4a v000 view 52166676
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB4C2D_oC192_20_ab2c_12c_6c_ab2c v000 view 131438065
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB4C2D_tP16_113_c_2e_e_c v000 view 425526
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB4C2D_tP16_129_c_i_ac_c v000 view 8706802
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB4C4D2_aP44_2_2i_8i_8i_4i v000 view 47633347
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB4C4D2_oF176_43_b_4b_4b_2b v000 view 113388380
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype AB5C3_oP36_19_a_5a_3a v000 view 34389166
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB5C3D4_mP52_14_e_5e_3e_4e v000 view 54680964
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB5CD2_mP18_7_a_5a_a_2a v000 view 12450625
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB5CD3_oP80_56_e_5e_e_3e v000 view 64894115
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB6C2D2_oI88_72_j_2j2k_fj_2j v000 view 68294940
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB6C4D_mP48_14_e_6e_4e_e v000 view 61695451
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB6C6D4_aP68_2_2i_12i_12i_8i v000 view 54775861
Equilibrium crystal structure and energy for CNO in AFLOW crystal prototype AB6C_oP32_62_c_6c_c v000 view 29240664
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB7C3D3_mP56_14_e_7e_3e_3e v000 view 66777769
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype AB8C6_mP60_14_e_8e_6e v000 view 62612836
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB9C7D3_oP80_57_d_3d3e_7d_de v000 view 2324052
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype AB9C9_aP38_2_i_9i_9i v000 view 40761978
Equilibrium crystal structure and energy for CH in AFLOW crystal prototype AB_cI16_199_a_a v001 view 175364
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB_cP8_198_a_a v001 view 2399145
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB_hR16_161_ab_ab v001 view 25678021
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB_mP8_14_e_e v001 view 3105239
Equilibrium crystal structure and energy for HN in AFLOW crystal prototype AB_oP32_53_2i_abegh v001 view 34327546
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype AB_tP16_92_b_b v001 view 543172
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype ABC_cP12_198_a_a_a v000 view 106602
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype ABC_mP48_14_4e_4e_4e v000 view 52137155
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype ABC_oI6_44_a_a_a v000 view 88713
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype ABC_tI6_107_a_a_a v000 view 85989


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 CN in AFLOW crystal prototype A11B4_oP15_16_abcjku_u v002 view 890514
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A11B4_tP15_111_abcmn_n v002 view 159020
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B10C2D5_oP38_18_c_5c_c_a2c v001 view 885728
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B12C14D_mP58_13_g_6g_7g_e v001 view 2122185
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B2C2D_oP28_62_2c_2c_2c_c v001 view 500472
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype A2B3_oP20_19_2a_3a v002 view 2488244
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B4CD2_mC36_12_2i_2j_g_j v001 view 45223159
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype A2B5_hP14_194_bc_fh v002 view 64102
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B5CD4_mP48_14_2e_5e_e_4e v001 view 1892489
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B5CD_hR54_161_2b_5b_b_b v001 view 1964189
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B6C4D_mP52_14_2e_6e_4e_e v001 view 8511322
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B6CD_oP40_59_ef_ef2g_ab_e v001 view 43714454
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B7C7D6_aP44_2_2i_7i_7i_6i v001 view 42842051
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B8C6D3_mP76_14_2e_8e_6e_3e v001 view 42106803
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B8C6D7_mC92_15_2e_4f_2e2f_e3f v001 view 60140145
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B9C11D8_mC120_15_f_e4f_e5f_4f v001 view 74235452
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B9C3D3_oP68_33_2a_9a_3a_3a v001 view 568592
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B9C7D6_oP96_29_2a_9a_7a_6a v001 view 53696142
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A2B9C9D6_aP52_2_2i_9i_9i_6i v001 view 8450501
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype A2B_cP12_205_c_a v002 view 78137
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A2B_cP72_205_2d_d v002 view 213328
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_hP36_185_2cd_2c v002 view 1338347
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_mP36_4_12a_6a v002 view 1439649
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oI48_72_cdefg_k v002 view 593013
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_oP36_19_6a_3a v002 view 889101
Equilibrium crystal structure and energy for HO in AFLOW crystal prototype A2B_tP36_92_3b_ab v002 view 1761150
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype A2BC2_mP20_11_4e_2e_4e v001 view 145156
Equilibrium crystal structure and energy for CHN in AFLOW crystal prototype A2BC3_oC24_36_b_a_ab v001 view 312887
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A3B20C4D10_oF148_42_ac_2c4e_e_2a4c v001 view 997801
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B2_cP20_221_j_g v002 view 90715
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_cF56_227_ad_e v002 view 684155
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_cI28_220_a_c v002 view 129540
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_cP7_215_c_e v002 view 96222
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_hP14_176_h_ch v002 view 75525
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_hP14_187_jk_adjk v002 view 167855
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_hP28_159_2c_ab2c v002 view 168244
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_hR7_160_b_ab v002 view 345427
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype A3B5C5D_mP56_14_3e_5e_5e_e v001 view 66008067
Equilibrium crystal structure and energy for CHO in AFLOW crystal prototype A3B8C2_mP52_14_3e_8e_2e v001 view 3211989
Equilibrium crystal structure and energy for HN in AFLOW crystal prototype A3B_cP16_198_b_a v002 view 321574


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 1472


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 40565
Equilibrium zero-temperature lattice constant for bcc H v007 view 20908
Equilibrium zero-temperature lattice constant for bcc N v007 view 35117
Equilibrium zero-temperature lattice constant for bcc O v007 view 29947
Equilibrium zero-temperature lattice constant for diamond C v007 view 96369
Equilibrium zero-temperature lattice constant for diamond H v007 view 71706
Equilibrium zero-temperature lattice constant for diamond N v007 view 61556
Equilibrium zero-temperature lattice constant for diamond O v007 view 65743
Equilibrium zero-temperature lattice constant for fcc C v007 view 36750
Equilibrium zero-temperature lattice constant for fcc H v007 view 93056
Equilibrium zero-temperature lattice constant for fcc N v007 view 37988
Equilibrium zero-temperature lattice constant for fcc O v007 view 46013
Equilibrium zero-temperature lattice constant for sc C v007 view 10160
Equilibrium zero-temperature lattice constant for sc H v007 view 18700
Equilibrium zero-temperature lattice constant for sc N v007 view 21424
Equilibrium zero-temperature lattice constant for sc O v007 view 13725


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 C v005 view 687763
Equilibrium lattice constants for hcp H v005 view 857311
Equilibrium lattice constants for hcp N v005 view 403798
Equilibrium lattice constants for hcp O v005 view 682462


CohesiveEnergyVsLatticeConstant__TD_554653289799_003
Test Error Categories Link to Error page
Cohesive energy versus lattice constant curve for fcc N v004 other view

ElasticConstantsCubic__TD_011862047401_006

ElasticConstantsHexagonal__TD_612503193866_004

EquilibriumCrystalStructure__TD_457028483760_000
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype A2B3_oP20_19_2a_3a v000 other view
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 HO in AFLOW crystal prototype A2B_tP36_92_3b_ab v000 other view
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_cI28_220_a_c v000 other view
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_cP7_215_c_e v000 other view
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_hP14_187_jk_adjk v000 other view
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_hP28_159_2c_ab2c v000 other view
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype A3B4_hR7_160_b_ab v000 other view
Equilibrium crystal structure and energy for HN in AFLOW crystal prototype A3B_cP16_198_b_a v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v000 other view
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cI8_199_a v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj 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 C in AFLOW crystal prototype A_hP4_194_f v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v000 other view
Equilibrium crystal structure and energy for C 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 O in AFLOW crystal prototype A_oC12_63_cg v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v000 other view
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB2_cI36_204_d_g v000 other view
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB2_cI36_204_e_g v000 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_hR24_167_be_cf v000 other view
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB2_mP12_11_2e_2ef v000 other view
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB2_mP12_14_e_2e v000 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_oC12_64_a_f v000 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB2_tI12_122_a_d v000 other view
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype AB2_tI24_122_d_e v000 other view
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype AB2_tI6_119_a_f v000 other view
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype AB2_tP6_113_a_e v000 other view
Equilibrium crystal structure and energy for CO in AFLOW crystal prototype AB_hR16_161_ab_ab v000 other view
Equilibrium crystal structure and energy for NO in AFLOW crystal prototype AB_mP8_14_e_e v000 other view
Equilibrium crystal structure and energy for HN in AFLOW crystal prototype AB_oP32_53_2i_abegh v000 other view

EquilibriumCrystalStructure__TD_457028483760_001
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_cI2_229_a v001 other view
Equilibrium crystal structure and energy for N in AFLOW crystal prototype A_cP8_198_2a v001 other view
Equilibrium crystal structure and energy for H in AFLOW crystal prototype A_hP2_194_c 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 N in AFLOW crystal prototype A_oP2_51_e 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_tP12_92_a_b v001 other view
Equilibrium crystal structure and energy for CHNO in AFLOW crystal prototype AB5CD2_aP18_1_2a_10a_2a_4a v000 other view
Equilibrium crystal structure and energy for CN in AFLOW crystal prototype AB_oP16_61_c_c v001 other view

EquilibriumCrystalStructure__TD_457028483760_002

LatticeConstantCubicEnergy__TD_475411767977_007

LatticeConstantHexagonalEnergy__TD_942334626465_005
Test Error Categories Link to Error page
Equilibrium lattice constants for hcp O v005 other view

LinearThermalExpansionCoeffCubic__TD_522633393614_001

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_001
Test Error Categories Link to Error page
Vacancy formation and migration energy for sc O other view



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