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ClusterEnergyAndForces__TD_000043093022_003

Title
A single sentence description.
Conjugate gradient relaxation of atomic cluster v003
Description Given an xyz file corresponding to a finite cluster of atoms, this Test Driver computes the total potential energy and atomic forces on the configuration. The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
See 'runner' for xyz format requirements.
Contributor karls
Maintainer karls
Author Daniel S. Karls
Publication Year 2019
Item Citation

This Test Driver is archived in OpenKIM [1-3].

[1] Karls DS. Conjugate gradient relaxation of atomic cluster v003. OpenKIM; 2019. doi:10.25950/b47dd4c4

[2] 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

[3] 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.
Short KIM ID
The unique KIM identifier code.
TD_000043093022_003
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.
ClusterEnergyAndForces__TD_000043093022_003
DOI 10.25950/b47dd4c4
https://doi.org/10.25950/b47dd4c4
https://search.datacite.org/works/10.25950/b47dd4c4
KIM Item TypeTest Driver
Properties
Properties as defined in kimspec.edn.
KIM API Version2.0
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
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 ClusterEnergyAndForces__TD_000043093022_002

Tests using this Test Driver

ClusterEnergyAndForces_3atom_Si__TE_002471259796_003
ClusterEnergyAndForces_3atom_Si__TE_003643308767_003
ClusterEnergyAndForces_3atom_Si__TE_020865377514_003
ClusterEnergyAndForces_3atom_Si__TE_030437034568_003
ClusterEnergyAndForces_3atom_Si__TE_031086338232_003
ClusterEnergyAndForces_3atom_Si__TE_035980411356_003
ClusterEnergyAndForces_3atom_Si__TE_038600500690_003
ClusterEnergyAndForces_3atom_Si__TE_039268086216_003
ClusterEnergyAndForces_3atom_Si__TE_054330094742_003
ClusterEnergyAndForces_3atom_Si__TE_054840254157_003
ClusterEnergyAndForces_3atom_Si__TE_060133463731_003
ClusterEnergyAndForces_3atom_Si__TE_063996320154_003
ClusterEnergyAndForces_3atom_Si__TE_064266412548_003
ClusterEnergyAndForces_3atom_Si__TE_072337163180_003
ClusterEnergyAndForces_3atom_Si__TE_084188080431_003
ClusterEnergyAndForces_3atom_Si__TE_096187425822_003
ClusterEnergyAndForces_3atom_Si__TE_105205007411_003
ClusterEnergyAndForces_3atom_Si__TE_115942849365_003
ClusterEnergyAndForces_3atom_Si__TE_142414488895_003
ClusterEnergyAndForces_3atom_Si__TE_148024400299_003
ClusterEnergyAndForces_3atom_Si__TE_155490086486_003
ClusterEnergyAndForces_3atom_Si__TE_163807559834_003
ClusterEnergyAndForces_3atom_Si__TE_174464266362_003
ClusterEnergyAndForces_3atom_Si__TE_201026773639_003
ClusterEnergyAndForces_3atom_Si__TE_201780615933_003
ClusterEnergyAndForces_3atom_Si__TE_208571514677_003
ClusterEnergyAndForces_3atom_Si__TE_210566963632_003
ClusterEnergyAndForces_3atom_Si__TE_210985104651_003
ClusterEnergyAndForces_3atom_Si__TE_212044769530_003
ClusterEnergyAndForces_3atom_Si__TE_219367485129_003
ClusterEnergyAndForces_3atom_Si__TE_230994061674_003
ClusterEnergyAndForces_3atom_Si__TE_232459669109_003
ClusterEnergyAndForces_3atom_Si__TE_234587886945_003
ClusterEnergyAndForces_3atom_Si__TE_240801763367_003
ClusterEnergyAndForces_3atom_Si__TE_241393284053_003
ClusterEnergyAndForces_3atom_Si__TE_245340088496_003
ClusterEnergyAndForces_3atom_Si__TE_247801781747_003
ClusterEnergyAndForces_3atom_Si__TE_252106257831_003
ClusterEnergyAndForces_3atom_Si__TE_267684915227_003
ClusterEnergyAndForces_3atom_Si__TE_274732072965_003
ClusterEnergyAndForces_3atom_Si__TE_275564477441_003
ClusterEnergyAndForces_3atom_Si__TE_282380686272_003
ClusterEnergyAndForces_3atom_Si__TE_287178825254_003
ClusterEnergyAndForces_3atom_Si__TE_295449890799_003
ClusterEnergyAndForces_3atom_Si__TE_305297330629_003
ClusterEnergyAndForces_3atom_Si__TE_306925050125_003
ClusterEnergyAndForces_3atom_Si__TE_310107891126_003
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ClusterEnergyAndForces_3atom_Si__TE_359762488100_003
ClusterEnergyAndForces_3atom_Si__TE_364962991962_003
ClusterEnergyAndForces_3atom_Si__TE_366826488341_003
ClusterEnergyAndForces_3atom_Si__TE_367489772088_003
ClusterEnergyAndForces_3atom_Si__TE_372379074977_003
ClusterEnergyAndForces_3atom_Si__TE_373479556931_003
ClusterEnergyAndForces_3atom_Si__TE_384946176029_003
ClusterEnergyAndForces_3atom_Si__TE_389027970558_003
ClusterEnergyAndForces_3atom_Si__TE_396901756709_003
ClusterEnergyAndForces_3atom_Si__TE_401987354457_003
ClusterEnergyAndForces_3atom_Si__TE_402163287811_003
ClusterEnergyAndForces_3atom_Si__TE_425416029256_003
ClusterEnergyAndForces_3atom_Si__TE_428474719835_003
ClusterEnergyAndForces_3atom_Si__TE_429523702910_003
ClusterEnergyAndForces_3atom_Si__TE_432205369431_003
ClusterEnergyAndForces_3atom_Si__TE_442540645804_003
ClusterEnergyAndForces_3atom_Si__TE_444854350501_003
ClusterEnergyAndForces_3atom_Si__TE_449294764291_003
ClusterEnergyAndForces_3atom_Si__TE_449450027872_003
ClusterEnergyAndForces_3atom_Si__TE_455598598557_003
ClusterEnergyAndForces_3atom_Si__TE_456277203492_003
ClusterEnergyAndForces_3atom_Si__TE_463637601799_003
ClusterEnergyAndForces_3atom_Si__TE_469574773436_003
ClusterEnergyAndForces_3atom_Si__TE_476345637568_003
ClusterEnergyAndForces_3atom_Si__TE_477834775800_003
ClusterEnergyAndForces_3atom_Si__TE_479981760251_003
ClusterEnergyAndForces_3atom_Si__TE_484572157488_003
ClusterEnergyAndForces_3atom_Si__TE_488400057650_003
ClusterEnergyAndForces_3atom_Si__TE_497517655834_003
ClusterEnergyAndForces_3atom_Si__TE_504174941919_003
ClusterEnergyAndForces_3atom_Si__TE_519582389629_003
ClusterEnergyAndForces_3atom_Si__TE_520221690889_003
ClusterEnergyAndForces_3atom_Si__TE_525040319433_003
ClusterEnergyAndForces_3atom_Si__TE_528551716137_003
ClusterEnergyAndForces_3atom_Si__TE_531412975643_003
ClusterEnergyAndForces_3atom_Si__TE_533257083749_003
ClusterEnergyAndForces_3atom_Si__TE_538728071627_003
ClusterEnergyAndForces_3atom_Si__TE_549763996409_003
ClusterEnergyAndForces_3atom_Si__TE_562209715862_003
ClusterEnergyAndForces_3atom_Si__TE_564241803047_003
ClusterEnergyAndForces_3atom_Si__TE_571957638287_003
ClusterEnergyAndForces_3atom_Si__TE_580715205790_003
ClusterEnergyAndForces_3atom_Si__TE_585173783630_003
ClusterEnergyAndForces_3atom_Si__TE_586080358170_003
ClusterEnergyAndForces_3atom_Si__TE_589760707034_003
ClusterEnergyAndForces_3atom_Si__TE_589818058809_003
ClusterEnergyAndForces_3atom_Si__TE_597583397103_003
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ClusterEnergyAndForces_3atom_Si__TE_657440264083_003
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ClusterEnergyAndForces_3atom_Si__TE_670102822905_003
ClusterEnergyAndForces_3atom_Si__TE_682052815649_003
ClusterEnergyAndForces_3atom_Si__TE_692271338166_003
ClusterEnergyAndForces_3atom_Si__TE_698014544181_003
ClusterEnergyAndForces_3atom_Si__TE_698118629258_003
ClusterEnergyAndForces_3atom_Si__TE_703475516150_003
ClusterEnergyAndForces_3atom_Si__TE_709346698461_003
ClusterEnergyAndForces_3atom_Si__TE_710848114317_003
ClusterEnergyAndForces_3atom_Si__TE_726914878806_003
ClusterEnergyAndForces_3atom_Si__TE_729116446677_003
ClusterEnergyAndForces_3atom_Si__TE_731587706939_003
ClusterEnergyAndForces_3atom_Si__TE_734283857388_003
ClusterEnergyAndForces_3atom_Si__TE_740873897792_003
ClusterEnergyAndForces_3atom_Si__TE_744151501796_003
ClusterEnergyAndForces_3atom_Si__TE_746421904649_003
ClusterEnergyAndForces_3atom_Si__TE_753646674916_003
ClusterEnergyAndForces_3atom_Si__TE_754290903337_003
ClusterEnergyAndForces_3atom_Si__TE_756219814882_003
ClusterEnergyAndForces_3atom_Si__TE_765013601520_003
ClusterEnergyAndForces_3atom_Si__TE_771017510336_003
ClusterEnergyAndForces_3atom_Si__TE_781577201457_003
ClusterEnergyAndForces_3atom_Si__TE_796099939753_003
ClusterEnergyAndForces_3atom_Si__TE_799772392864_003
ClusterEnergyAndForces_3atom_Si__TE_800485738459_003
ClusterEnergyAndForces_3atom_Si__TE_812418025830_003
ClusterEnergyAndForces_3atom_Si__TE_830209427433_003
ClusterEnergyAndForces_3atom_Si__TE_831850194293_003
ClusterEnergyAndForces_3atom_Si__TE_837117158731_003
ClusterEnergyAndForces_3atom_Si__TE_839893395937_003
ClusterEnergyAndForces_3atom_Si__TE_844531965834_003
ClusterEnergyAndForces_3atom_Si__TE_851042078272_003
ClusterEnergyAndForces_3atom_Si__TE_851749452692_003
ClusterEnergyAndForces_3atom_Si__TE_853588156798_003
ClusterEnergyAndForces_3atom_Si__TE_871942700757_003
ClusterEnergyAndForces_3atom_Si__TE_882404965292_003
ClusterEnergyAndForces_3atom_Si__TE_888062595336_003
ClusterEnergyAndForces_3atom_Si__TE_890563345462_003
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ClusterEnergyAndForces_3atom_Si__TE_998347814658_003
ClusterEnergyAndForces_4atom_Si__TE_004815730734_003
ClusterEnergyAndForces_4atom_Si__TE_018864440740_003
ClusterEnergyAndForces_4atom_Si__TE_021999167288_003
ClusterEnergyAndForces_4atom_Si__TE_032636657838_003
ClusterEnergyAndForces_4atom_Si__TE_036244332807_003
ClusterEnergyAndForces_4atom_Si__TE_057575819109_003
ClusterEnergyAndForces_4atom_Si__TE_059226564159_003
ClusterEnergyAndForces_4atom_Si__TE_067768687879_003
ClusterEnergyAndForces_4atom_Si__TE_073127623215_003
ClusterEnergyAndForces_4atom_Si__TE_076206240372_003
ClusterEnergyAndForces_4atom_Si__TE_082718577274_003
ClusterEnergyAndForces_4atom_Si__TE_087801868136_003
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ClusterEnergyAndForces_4atom_Si__TE_097352645405_003
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ClusterEnergyAndForces_4atom_Si__TE_103186930112_003
ClusterEnergyAndForces_4atom_Si__TE_104013020686_003
ClusterEnergyAndForces_4atom_Si__TE_108872855132_003
ClusterEnergyAndForces_4atom_Si__TE_110095177362_003
ClusterEnergyAndForces_4atom_Si__TE_112488988373_003
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ClusterEnergyAndForces_4atom_Si__TE_136053930099_003
ClusterEnergyAndForces_4atom_Si__TE_141509512970_003
ClusterEnergyAndForces_4atom_Si__TE_144950970143_003
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ClusterEnergyAndForces_4atom_Si__TE_154562695955_003
ClusterEnergyAndForces_4atom_Si__TE_155019715966_003
ClusterEnergyAndForces_4atom_Si__TE_160162914153_003
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ClusterEnergyAndForces_4atom_Si__TE_166962134729_003
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ClusterEnergyAndForces_4atom_Si__TE_183042451358_003
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