Elastic constants for Mo in AFLOW crystal prototype A_cF4_225_a at zero temperature and pressure v001

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ElasticConstantsCrystal_A_cF4_225_a_Mo__TE_414288131638_001

Title A single sentence description.	Elastic constants for Mo in AFLOW crystal prototype A_cF4_225_a at zero temperature and pressure v001
Description	Given the zero-pressure, zero-temperature structure of Mo in AFLOW crystal prototype A_cF4_225_a, this Test computes the corresponding elastic constants using numerical differentiation. By default, the Hessian of the energy w.r.t. strain is used, but depending on the computed uncertainty and material symmetry violation, the Jacobian of the stress w.r.t. strain may be used instead.
Species The supported atomic species.	Mo
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	Computer generated

Contributor	I Nikiforov
Maintainer	I Nikiforov
Published on KIM	2025
How to Cite	This Test is archived in OpenKIM [1-4]. [1] Elastic constants for Mo in AFLOW crystal prototype A_cF4_225_a at zero temperature and pressure v001 [Internet]. OpenKIM; 2025. Available from: https://openkim.org/cite/TE_414288131638_001 [2] Nikiforov I, Tadmor EB. Elastic constants for arbitrary crystals at zero temperature and pressure v001. OpenKIM; 2025. doi:10.25950/922d328f [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
Funding	Not available

Short KIM ID The unique KIM identifier code.	TE_414288131638_001
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	ElasticConstantsCrystal_A_cF4_225_a_Mo__TE_414288131638_001
Citable Link	https://openkim.org/cite/TE_414288131638_001
KIM Item Type	Test
Driver	ElasticConstantsCrystal__TD_034002468289_001
Properties Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.	tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt
KIM API Version	2.4
Simulator Name The name of the simulator as defined in kimspec.edn. This Simulator Name is inhereted from the Test Driver.	ase
Programming Language(s) The programming languages used in the code and the percentage of the code written in each one.	100.00% Python

Previous Version	ElasticConstantsCrystal_A_cF4_225_a_Mo__TE_414288131638_000

Models

EAM_Dynamo__MD_120291908751_005

Model	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)
EAM_Dynamo_AcklandThetford_1987_Mo__MO_789280224186_000		view	457380

EAM_Dynamo__MD_120291908751_006

Model	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)
EAM_Dynamo_ChenLiaoGao_2020_WMo__MO_455557982718_000	view	475020
EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_006	view	458220
EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_001	view	621060
EAM_Dynamo_ZhouJohnsonWadley_2004_Mo__MO_271256517527_006	view	405796
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Mo__MO_230319944007_001	view	457440

EAM_MagneticCubic__MD_620624592962_002

Model	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)
EAM_MagneticCubic_DerletNguyenDudarev_2007_Mo__MO_424746498193_002		view	452717

GEAM_LAMMPS__MD_810175167647_001

Model	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)
GEAM_LAMMPS_ShiIyerSharma_2023_MoTaW__MO_785657481359_000		view	748800
GEAM_LAMMPS_ShiSamanta_2024_MoV__MO_337827773876_000		view	1235083

LJ__MD_414112407348_003

Model	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)
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 This Model has a disclaimer This model was automatically fit using Lorentz-Berthelot mixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown.		view	516293

MEAM_LAMMPS__MD_249792265679_002

Model	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)
MEAM_LAMMPS_JeongParkDo_2018_PdMo__MO_356501945107_002	view	441827
MEAM_LAMMPS_KimSeolJi_2017_PtMo__MO_831380044253_002	view	433020
MEAM_LAMMPS_LeeBaskesKim_2001_Mo__MO_805823015127_001	view	479400
MEAM_LAMMPS_ParkFellingerLenosky_2012_Mo__MO_269937397263_002	view	662280
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_002	view	457201
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_002	view	467770

Morse_Shifted__MD_552566534109_004

Model	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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Mo__MO_666830945336_004	view	428696
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_004	view	463680
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_004	view	420208

PolyMLP__MD_367995833009_000

Model	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)
PolyMLP_Seko_2024p1hybrid_Mo__MO_171399087989_000 This Model has a disclaimer Several models from the PolyMLP repository are available for Mo, all laying on a pareto front of computational speed vs. RMS accuracy. They are labeled p1, p2, p3, p1hybrid, p2hybrid in their KIM IDs. Higher numbers mean slower models, and 'hybrid' means that a model is a superposition of polynomial MLPs. The author-recommended model for this system is p1hybrid (this model).		view	644724

SNAP__MD_536750310735_000

Model	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)
SNAP_ChenDengTran_2017_Mo__MO_698578166685_000 This Model has a disclaimer This potential is designed for Mo bcc systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 17Nov2016. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	view	404194
SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 This Model has a disclaimer This potential is designed for Nb-Mo-Ta-W chemistries, including the elementary, binary, ternary and quaternary systems. The potential was trained using LAMMPS version 17Nov2016. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	view	463380
SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 This Model has a disclaimer This potential is designed for Ni-Mo chemistries, including both the elementary and binary systems. The potential was trained using LAMMPS version 17Nov2016. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	view	467340
SNAP_ZuoChenLi_2019_Mo__MO_014123846623_000 This Model has a disclaimer This potential is designed for Mo bcc systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 12Dec2018. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	view	464460
SNAP_ZuoChenLi_2019quadratic_Mo__MO_692442138123_000 This Model has a disclaimer This potential is designed for Mo bcc systems. It is not appropriate for other elements. The potential was trained using LAMMPS version 12Dec2018. Newer LAMMPS may see energy differences, but the relative values should remain to be the same.	view	462240

SW_MX2__MD_242389978788_001

Model	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)
SW_MX2_KurniawanPetrieWilliams_2021_MoS__MO_677328661525_000 This Model has a disclaimer As with the original model by Wen et al. (2017) (or reference the model), this model is designed for two-dimensional (2D) monolayer molybdenum disulfide (MoS2), and is not appropriate for bulk MoS2 or other compounds of Mo and/or S.		view	409799
SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001		view	424772

Tersoff_LAMMPS__MD_077075034781_005

Model	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)
Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001		view	470813

No Driver

Model	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)
Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000	view	473055
Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_Mo__SM_769176993156_000	view	432360
Sim_LAMMPS_SNAP_ChenDengTran_2017_Mo__SM_003882782678_000	view	445020

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