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EquilibriumCrystalStructure_A_hP1_191_a_Mo__TE_860849667698_001

Title
A single sentence description.
Equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_hP1_191_a v001
Description Computes the equilibrium crystal structure and energy for Mo in AFLOW crystal prototype A_hP1_191_a at zero temperature and applied stress by performing symmetry-constrained relaxation. The parameters (representing cell and internal degrees of freedom) allowed to vary during the relaxation are: a, c/a. The initial guess for these parameters is:
2.7779, 0.90949998, obtained from http://aflowlib.duke.edu/AFLOWDATA/ICSD_WEB/HEX/Mo1N1_ICSD_45000/CONTCAR.relax.vasp, the relaxed structure corresponding to Aflowlib Unique IDentifier aflow:bd673e8f6c746a19
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
Developer I Nikiforov
Ellad B. Tadmor
Daniel S. Karls
Moon-ki Choi
Published on KIM 2023
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
TE_860849667698_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.
EquilibriumCrystalStructure_A_hP1_191_a_Mo__TE_860849667698_001
Citable Link https://openkim.org/cite/TE_860849667698_001
KIM Item TypeTest
DriverEquilibriumCrystalStructure__TD_457028483760_001
Properties
Properties as defined in kimspec.edn. These properties are inhereted from the Test Driver.
KIM API Version2.3
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 EquilibriumCrystalStructure_A_hP1_191_a_Mo__TE_860849667698_000


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_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 view 69277
EAM_Dynamo_ZhouJohnsonWadley_2004_Mo__MO_271256517527_005 view 69498
EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Mo__MO_230319944007_000 view 64639
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 52123
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 view 74136
MEAM_LAMMPS__MD_249792265679_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)
MEAM_LAMMPS_JeongParkDo_2018_PdMo__MO_356501945107_002 view 64197
MEAM_LAMMPS_KimSeolJi_2017_PtMo__MO_831380044253_002 view 69424
MEAM_LAMMPS_LeeBaskesKim_2001_Mo__MO_805823015127_001 view 72369
MEAM_LAMMPS_ParkFellingerLenosky_2012_Mo__MO_269937397263_002 view 71191
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_002 view 72148
MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_002 view 67952
Morse_Shifted__MD_552566534109_004
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)
Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Mo__MO_666830945336_004 view 54847
Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_004 view 63755
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Mo__MO_534363225491_004 view 61031
SNAP__MD_536750310735_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)
SNAP_ChenDengTran_2017_Mo__MO_698578166685_000 view 72074
SNAP_LiChenZheng_2019_NbTaWMo__MO_560387080449_000 view 72222
SNAP_LiHuChen_2018_NiMo__MO_468686727341_000 view 72222
SNAP_ZuoChenLi_2019_Mo__MO_014123846623_000 view 71780
SNAP_ZuoChenLi_2019quadratic_Mo__MO_692442138123_000 view 71265
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 view 72369
SW_MX2_WenShirodkarPlechac_2017_MoS__MO_201919462778_001 view 72222
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 71780
No Driver
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)
Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 view 64786
Sim_LAMMPS_MEAM_ParkFellingerLenosky_2012_Mo__SM_769176993156_000 view 72663
Sim_LAMMPS_SNAP_ChenDengTran_2017_Mo__SM_003882782678_000 view 67289





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