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TriclinicPBCEnergyAndForces__TD_892847239811_003

Title
A single sentence description.
Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v003
Description 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.
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
See Test Driver source for formatting instructions for extended xyz file.
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. Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v003. OpenKIM; 2019. doi:10.25950/c3dca28e

[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_892847239811_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.
TriclinicPBCEnergyAndForces__TD_892847239811_003
DOI 10.25950/c3dca28e
https://doi.org/10.25950/c3dca28e
https://search.datacite.org/works/10.25950/c3dca28e
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 TriclinicPBCEnergyAndForces__TD_892847239811_002

Tests using this Test Driver

TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_006970922000_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_019211966087_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_034878629275_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_039079156256_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_053666885967_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_058727825087_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_061320330510_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_068509008767_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_069194514336_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_086355083196_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_088231830433_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_088950479910_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_091010907707_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_095711404967_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_112868391495_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_138238160003_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_161080440581_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_180219141384_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_187861681071_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_208583144102_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_210428803325_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_245985563493_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_251106551499_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_257368666705_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_258561784056_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_266120009713_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_310416606864_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_326197759865_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_327148800867_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_341549139628_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_349817016790_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_362027430143_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_372452648995_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_398648437297_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_413281952688_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_419011531126_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_423953385754_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_444153560531_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_460626298310_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_467157446530_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_467461406004_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_477157016040_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_489184434287_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_491158930813_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_525885271618_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_537577604193_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_544548526193_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_558585668242_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_567860806159_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_582169838985_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_583566426570_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_592655691127_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_611058796574_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_621596676586_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_624372701916_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_635670615189_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_669921510232_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_728246768343_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_738758220680_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_741104487208_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_743250279567_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_748079947543_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_755304444000_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_780517372665_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_789907260699_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_803281224706_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_826974032831_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_828986416956_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_842964916881_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_846886253377_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_866098219931_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_899605034337_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_904285247857_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_907592504706_003
TriclinicPBCEnergyAndForces_bcc2atom_Si__TE_993235727767_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_011737928265_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_019010534984_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_042368129846_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_060837380616_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_066954718002_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_096772871956_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_101833347278_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_106104118798_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_106321351186_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_107978473001_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_119145599249_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_125982280879_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_125984295329_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_129869641330_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_156454989759_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_169154663648_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_170040462245_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_175527195062_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_194739161149_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_196824359333_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_197234348485_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_204617282470_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_220021236324_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_224122724134_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_228043886938_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_228742625670_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_230985813881_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_243133259118_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_244147573245_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_252121465397_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_259056620420_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_271635016552_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_283023331911_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_295138958978_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_298657706611_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_312723506853_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_330599563349_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_331734041837_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_354725900270_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_357210670763_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_363465811294_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_364968429023_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_365595740436_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_406636179613_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_420332879023_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_431992073278_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_445358041415_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_452315323730_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_452924644784_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_458550526973_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_463860777422_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_464168810035_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_515806341317_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_519814305248_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_537994396657_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_574867300956_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_576787868782_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_577696126222_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_588525797048_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_591405049706_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_594338366106_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_598449307306_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_600501096155_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_606167975629_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_610953992516_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_616941526818_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_617089894886_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_621088560027_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_653289688123_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_666081805091_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_671640172912_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_683109219969_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_684511600380_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_684804390502_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_693140200195_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_699904472892_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_714127069205_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_719646695404_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_730383734092_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_759953914563_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_762518484034_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_764378828817_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_765038830583_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_769462890349_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_781284472336_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_799244319460_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_804444722273_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_807619371826_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_814324243372_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_836122267802_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_836705085744_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_861637083282_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_889421673439_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_911154113667_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_919472770261_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_927948359831_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_933603667156_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_945112883086_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_949866361891_003
TriclinicPBCEnergyAndForces_diamond8atom_Si__TE_970316490143_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_047848074253_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_156343936527_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_166068025010_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_248031166031_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_297342821162_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_342987033232_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_364078758453_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_468052402821_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_472057231455_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_473441518131_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_485000109525_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_497684729051_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_527368239372_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_528328635044_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_571729659368_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_670675866617_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_791449322267_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_878693411069_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_917431603146_003
TriclinicPBCEnergyAndForces_random64atom_Si__TE_932221212857_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_076266100665_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_089089778293_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_098909314302_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_100827706558_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_250594644458_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_399477196111_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_462988072755_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_530947949518_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_547937465620_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_549707618797_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_645984669981_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_669869445109_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_689353503607_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_752437842428_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_813738715281_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_917900611141_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_930446853827_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_935045304211_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_960988520625_003
TriclinicPBCEnergyAndForces_sh64atom_Si__TE_974344497067_003


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