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Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000

Interatomic potential for Aluminum (Al), Calcium (Ca), Oxygen (O), Silicon (Si).
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Title
A single sentence description.
LAMMPS Buckingham potential for CaO–Al2O3–SiO2 systems developed by Freitas et al. (2015) v000
Citations

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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.

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Description A rigid-ion pair potential developed for CaO–Al2O3–SiO2 mixtures most commonly found in cement-clinker phases. The energy between two ions is partitioned into a long-range Coulombic interaction and a short-range one that describes Pauli repulsions and van der Waal’s attractions. The short-range term is modelled by the Buckingham potential.
Species
The supported atomic species.
Al, Ca, O, Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin The model parameters have been extracted from Table 1 of the reference with DOI: 10.1039/C5CP02823J
Contributor Evangelos Voyiatzis
Maintainer Evangelos Voyiatzis
Developer Adilson A. Freitas
R. L. Santos
R. Colaço
J. N. Canongia Lopes
Published on KIM 2023
How to Cite

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

[1] Freitas AA, Santos RL, Cola\co R, Horta RB, Lopes JNC. From lime to silica and alumina: systematic modeling of cement clinkers using a general force-field. Physical Chemistry Chemical Physics. 2015Jun;17:18477–94. doi:10.1039/C5CP02823J — (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] Freitas AA, Santos RL, Colaço R, Lopes JNC. LAMMPS Buckingham potential for CaO–Al2O3–SiO2 systems developed by Freitas et al. (2015) v000. OpenKIM; 2023. doi:10.25950/de76655f

[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_154093256665_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_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000
DOI 10.25950/de76655f
https://doi.org/10.25950/de76655f
https://commons.datacite.org/doi.org/10.25950/de76655f
KIM Item TypeSimulator Model
KIM API Version2.2
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type buckingham
Simulator Potential buck/coul/long
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
N/A 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
N/A 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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

Cubic Crystal Basic Properties Table

Species: Al

Species: Ca

Species: O

Species: Si





Equilibrium structure and energy for a crystal structure at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/53ef2ea4

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 OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f v000 view 13226880
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_2ghi4j_3j v000 view 16649276
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_cehi_gh v000 view 33992646
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cF4_225_a v000 view 2362555
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cI2_229_a v000 view 945361


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 AlCaO in AFLOW crystal prototype A12BC19_hP64_194_ab2fk_c_efh2k v000 view 11037995
Equilibrium crystal structure and energy for AlCaOSi in AFLOW crystal prototype A12BC27D4_hP44_147_2g_a_bd4g_2d v000 view 10307238
Equilibrium crystal structure and energy for AlCa in AFLOW crystal prototype A14B13_mC54_12_gh3ij_a2i2j v000 view 13998791
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype A14B19_hR66_167_b2cef_2ce2f v001 view 98298975
Equilibrium crystal structure and energy for AlCaOSi in AFLOW crystal prototype A2B2C7D_tP24_113_e_e_cef_a v000 view 9063935
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B3_hR10_167_c_e v001 view 8554269
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B3_mC10_12_i_ai v001 view 995938
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B3_mC20_12_2i_3i v001 view 1775366
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B3_oC20_63_ac_cf v001 view 1880562
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B3_oP20_60_d_cd v001 view 2208762
Equilibrium crystal structure and energy for AlCaOSi in AFLOW crystal prototype A2B3C12D3_cI160_230_a_c_h_d v000 view 91144388
Equilibrium crystal structure and energy for AlCaSi in AFLOW crystal prototype A2B3C2_oI14_71_e_af_f v000 view 500988
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A2B3C6_cP33_221_cd_ag_fh v000 view 10287213
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_hP14_164_abd_di_d v000 view 1056012
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_hP14_186_ab_bc_b v000 view 88271
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_mP28_14_2e_4e_e v000 view 3057091
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_mP56_14_4e_8e_2e v000 view 6705208
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_oP84_33_6a_12a_3a v000 view 16194228
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A2B4C_tI14_139_e_ce_a v000 view 77007
Equilibrium crystal structure and energy for AlOSi in AFLOW crystal prototype A2B5C_aP32_2_4i_10i_2i v000 view 14861918
Equilibrium crystal structure and energy for AlOSi in AFLOW crystal prototype A2B5C_oC32_63_f_c2f_c v000 view 5381659
Equilibrium crystal structure and energy for AlOSi in AFLOW crystal prototype A2B5C_oP32_58_eg_3gh_g v000 view 17469040
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP12_1_8a_4a v001 view 2831758
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP48_2_16i_8i v001 view 47408878
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 4665257
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 3923753
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 4626459
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF144_210_fg_g v001 view 98997634
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF24_227_c_a v001 view 200230
Equilibrium crystal structure and energy for AlCa in AFLOW crystal prototype A2B_cF24_227_c_b v000 view 922686
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF408_227_efgh_aeg v001 view 736396413
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF96_227_cf_e v001 view 1208112
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI144_206_2de_e v001 view 67201070
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI48_206_ad_c v001 view 473453
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_199_2bc_c v001 view 24442521
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_211_hi_i v001 view 24877336
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_230_g_d v001 view 4628374
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP12_205_c_a v001 view 96443
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP144_224_ij2k_l v001 view 73487932
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP24_198_ab_2a v001 view 5290200
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP36_195_fgj_j v001 view 10574260
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_205_2d_d v001 view 20638256
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_223_jk_j v001 view 22290300
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP12_194_cg_f v001 view 1491846
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_162_fgi_k v001 view 72663
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_179_ab_b v001 view 1606178
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_194_gh_h v001 view 2301745
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_162_2ijk_l v001 view 3926623
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_g3h_i v001 view 7819701
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_ghi_i v001 view 5172724
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_j2lm_n v001 view 14706811
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_jk2l_n v001 view 7498612
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_194_ghk_k v001 view 9031525
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP72_180_4k_gik v001 view 18055989
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_154_c_a v001 view 1509006
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_180_i_d v001 view 904933
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_2f_f v001 view 16685056
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_def_f v001 view 13749430
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_166_def_h v001 view 14699749
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_167_de_e v001 view 9575598
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_2fgh_i v001 view 39547073
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_fg2h_i v001 view 35445400
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_d3e_f v001 view 42024420
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_def_f v001 view 41041881
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR72_148_8f_4f v001 view 133551789
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC168_12_e7i10j_7j v001 view 57823602
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_15_aef_f v001 view 5447030
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_ab3c_2c v001 view 10168024
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_9_4a_2a v001 view 7313681
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_eg2i4j_3j v001 view 472717
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_gh2i4j_3j v001 view 16999931
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_g3i6j_4j v001 view 28865601
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_3_ab3e_2e v001 view 1186468
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_6_2a2b2c_2a2b v001 view 1553613
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP24_14_4e_2e v001 view 5201561
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_8e_4e v001 view 22020347
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP54_13_ae8g_f4g v001 view 11732053
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP84_10_i4m3n10o_7o v001 view 23309041
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_63_acd2fg2h_cfgh v001 view 31880916
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_65_ehnopq2r_gopr v001 view 33247411
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC24_20_abc_c v001 view 38707966
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_63_defg_h v001 view 11342921
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_64_cdef_g v001 view 11263182
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_68_cegh_i v001 view 32094636
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_36_2a5b_2a2b v001 view 31518114
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_63_def3g_2c2g v001 view 18494111
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC96_21_2ehk6l_4l v001 view 29180810
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF216_69_himn3p_f2mp v001 view 129871004
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF48_70_ce_f v001 view 27626313
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF96_70_c2ef_h v001 view 66190057
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI108_71_egkl2n2o_hlno v001 view 32594127
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI24_24_bcd_2a v001 view 13165333
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_60_d_c v001 view 1019318
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype A2B_oP12_62_2c_c v001 view 1066176
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_48_eghi_m v001 view 7317436
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_50_eghi_m v001 view 5031270
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_abcd_f v001 view 8001591
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_acde_f v001 view 6607808
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_56_ace_e v001 view 9072990
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP36_60_3d_cd v001 view 7366867
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP48_55_gh3i_2i v001 view 10890381
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI24_98_ce_f v001 view 5896480
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_120_ehi_i v001 view 11404196
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_2ij_fi v001 view 10163310
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_fij_j v001 view 11292018
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_98_2cef_g v001 view 9876779
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ehlm_jl v001 view 40466318
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ijkl_m v001 view 33384394
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_fg2h_i v001 view 80344628
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP12_92_b_a v001 view 1880630
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_116_eij_j v001 view 4871939
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_118_fhi_i v001 view 5105050
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_125_efk_m v001 view 7907357
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_132_fil_n v001 view 6898683
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_95_bcd_d v001 view 7008230
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_96_3b_ab v001 view 6985533
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_114_4e_2e v001 view 11492027
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_125_ijlm_n v001 view 11182487
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_f2hi_k v001 view 5337781
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_fik_k v001 view 6474113
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_133_hjk_k v001 view 8519880
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_85_4g_2g v001 view 11046181
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP6_136_f_a v001 view 619517
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP96_127_fg2jk2l_jkl v001 view 19965732
Equilibrium crystal structure and energy for AlCaSi in AFLOW crystal prototype A2BC2_hP5_164_d_a_d v000 view 628498
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A2BC4_hP42_173_2c_a2b_4c v000 view 7287841
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A2BC4_mP14_11_2e_e_4e v000 view 1318249
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A2BC4_mP56_14_4e_2e_8e v000 view 15126510
Equilibrium crystal structure and energy for AlCaOSi in AFLOW crystal prototype A2BC8D2_aP104_2_8i_4i_32i_8i v000 view 36174095
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A3B5C_hR27_160_3b_6a3b_3a v000 view 42243737
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A3B5C_mC54_8_3a3b_9a3b_3a v000 view 24309195
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype A3B7C2_oI96_46_ab2c_2b6c_abc v000 view 23011854
Equilibrium crystal structure and energy for AlSi in AFLOW crystal prototype A4B19_aP46_1_8a_38a v001 view 14343776
Equilibrium crystal structure and energy for AlCa in AFLOW crystal prototype A4B_tI10_139_de_a v000 view 1293807
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A4BC7_mC48_15_2f_e_e3f v000 view 15136669
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype A5B3_tI32_140_cl_ah v001 view 13473435
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A6B4C13_cI46_217_d_c_ag v000 view 51484803
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A6B5C14_oC100_36_2a2b_a2b_4a5b v000 view 71040249
Equilibrium crystal structure and energy for AlCaO in AFLOW crystal prototype A7B6C16_cI116_220_ac_d_ce v000 view 69705951
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v001 view 124573101
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cF4_225_a v001 view 2158553
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v001 view 2223707
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v001 view 3315941
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v001 view 3150957
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cI2_229_a v001 view 1024503
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_cP1_221_a v001 view 77964
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v001 view 17610244
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_hP1_191_a v001 view 553258
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v001 view 568571
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_hP2_194_c v001 view 648229
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v001 view 678339
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v001 view 17354192
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v001 view 732229
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v001 view 825139
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v001 view 22793275
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v001 view 28596190
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v001 view 2288640
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v001 view 90178855
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC16_12_2ij v001 view 3379475
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v001 view 1966404
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC4_12_i v001 view 154161
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v001 view 1511944
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v001 view 36302710
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v001 view 863053
Equilibrium crystal structure and energy for Ca in AFLOW crystal prototype A_tI8_140_h v001 view 88492
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v001 view 37432638
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hP3_164_a_d v001 view 597651
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hP3_191_a_d v001 view 587418
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hR3_166_a_c v001 view 1245659
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_hR6_166_c_2c v001 view 3035668
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB2_tI12_141_a_e v001 view 1887703
Equilibrium crystal structure and energy for CaO in AFLOW crystal prototype AB2_tI6_139_a_e v001 view 939250
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB3_tI32_139_de_im v001 view 12257813
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_aP30_2_3i_9i_3i v000 view 24694672
Equilibrium crystal structure and energy for CaOSi in AFLOW crystal prototype AB3C_cP5_221_a_c_b v000 view 70160
Equilibrium crystal structure and energy for AlO in AFLOW crystal prototype AB_cF8_225_a_b v001 view 105056
Equilibrium crystal structure and energy for CaO in AFLOW crystal prototype AB_cF8_225_a_b v001 view 98504
Equilibrium crystal structure and energy for CaO in AFLOW crystal prototype AB_hP4_194_c_d v001 view 64860
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB_oC8_63_c_c v001 view 990122
Equilibrium crystal structure and energy for CaSi in AFLOW crystal prototype AB_oP4_47_i_i v001 view 5726791
Equilibrium crystal structure and energy for AlCaSi in AFLOW crystal prototype ABC_hP15_187_agh_f2i_cgh v000 view 1991729
Equilibrium crystal structure and energy for AlCaSi in AFLOW crystal prototype ABC_hP18_186_3b_3a_3b v000 view 1896979
Equilibrium crystal structure and energy for AlCaSi in AFLOW crystal prototype ABC_hP3_187_a_d_e v000 view 608400


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 2503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4344
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 5374
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2061
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3166
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 5522
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3607
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3092
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 5301
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1325
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 11043
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4785
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1546
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 7730
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4049
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2577
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1841
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4417
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1767
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3166
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1767
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2061
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2798
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2061
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3607
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4196
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 6994
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2282
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1472
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1325
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4417
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2577
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1693
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1767
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1546
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3313
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2061
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 6920
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1767
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4196
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4123
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2577
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 10160
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1767
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1693
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3976
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3607
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2945
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1767
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1841
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1767
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2282
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3681
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2282
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2282
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 5301
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2356
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2871
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1472
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2061
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2356
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3755
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3755
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 6258
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1767
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3828
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2282
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 5448
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1841
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1841
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2061
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4196
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2429
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3313
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1693
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1546
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1767
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1472
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3166
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3387
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4270
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1693
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3166
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1841
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2577
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 8245
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2061
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2577
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3534
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1546
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2209
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1546
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4049
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2429
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 9571
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3313
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2429
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 5595
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2945
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2429
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2061
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2798
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4123
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2282
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3607
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3092
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2503
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2061
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1546
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1693
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2356
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2429
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2871
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2577
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 10749
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 4785
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2429
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1841
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2061
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1841
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1841
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 8393
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2945
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2724
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2282
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3092
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3387
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4712
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2061
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3681
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3387
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1914
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4785
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 8614
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2945
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2135


ClusterEnergyAndForces__TD_000043093022_003
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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
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
Conjugate gradient relaxation