forked from lijiext/lammps
502 lines
11 KiB
Plaintext
502 lines
11 KiB
Plaintext
# DATE: 2020-01-31 CONTRIBUTOR: Yunxing Zuo <y9zuo@eng.ucsd.edu> CITATION: Y. Zuo, C. Chen, X, Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A. V. Shapeev, A. P. Thompson, M. A. Wood, S. P. Ong, "Performance and Cost Assessment of Machine Learning Interatomic Potentials" J. Phys. Chem. A 124, 4, 731-745 (2020)
|
|
# Generated by Materials Virtual Lab
|
|
|
|
1 496
|
|
Ge 0.5 1
|
|
-10.757581648444233
|
|
-0.024800951499255663
|
|
-0.04790863128750136
|
|
-0.15065385740988213
|
|
0.10641538959515846
|
|
0.2528612262586376
|
|
0.13882787112000922
|
|
0.2891190080060111
|
|
0.045187924317016424
|
|
0.007386606356579594
|
|
0.18208755300126037
|
|
0.09920319028080607
|
|
0.025295347309843817
|
|
0.0580263974735978
|
|
0.06953567464408789
|
|
-0.07242580159025874
|
|
0.02279106310103585
|
|
-0.04745128927683246
|
|
-0.0643350349649635
|
|
0.0022332998389175134
|
|
-0.004071289929355024
|
|
0.04726490110684014
|
|
0.1940299272058684
|
|
-0.021269746972592464
|
|
0.00035080469473021045
|
|
-0.0713918512390207
|
|
0.0007508347768014905
|
|
0.011814960678455704
|
|
-0.03002427076201976
|
|
-0.028067052886352143
|
|
0.01064155417639073
|
|
-0.0008165151985268446
|
|
0.0010468203410148036
|
|
-0.004144147095604499
|
|
0.0006838631090390068
|
|
0.002345816491396856
|
|
0.002015313456995106
|
|
0.0037007918538314137
|
|
0.0013068932277664619
|
|
-0.0024962984771183076
|
|
0.0012418251849510356
|
|
0.00014445673000377298
|
|
-0.0005646679464868204
|
|
-0.0003313241087984295
|
|
0.0006958887369873101
|
|
-0.0020925467445989075
|
|
0.00016249970492995813
|
|
-0.00033836983573086454
|
|
-0.0023523893356478705
|
|
0.00017819760005600982
|
|
-0.00016801678508043816
|
|
0.0005891667118925054
|
|
0.0008071867261005769
|
|
-7.289555577660867e-06
|
|
-0.0002493445103244813
|
|
-0.0005386258876703964
|
|
0.00017929483507725733
|
|
0.00019054860798047024
|
|
-0.0006891231567835096
|
|
1.3881139776614204e-05
|
|
-0.00016380444530132536
|
|
0.00014138480500639953
|
|
-0.0023183563475678453
|
|
-0.0018965216601592454
|
|
-0.01242848516827851
|
|
-0.0017369656480891978
|
|
-0.004908763181846984
|
|
-0.0023422699662869403
|
|
0.0012581320409894294
|
|
0.0014171026611652115
|
|
0.0012964707445369227
|
|
0.0033021973396421085
|
|
0.001106794729735153
|
|
-0.0006817370911437488
|
|
0.0015546270322690978
|
|
0.0043321942066847875
|
|
-0.0009455980916234803
|
|
0.004623772559651816
|
|
0.0004619012570547948
|
|
-0.0006213909401897213
|
|
-0.0009715198698834818
|
|
0.0004604262197514357
|
|
0.0011441071924363768
|
|
0.0001205036789220645
|
|
0.0017804319383710352
|
|
-0.0004025145943787798
|
|
0.000252218760945065
|
|
0.0011430398732483298
|
|
-0.000325883100798236
|
|
-0.00020217372239744041
|
|
-0.00376762949670866
|
|
0.007972748269595025
|
|
-0.015062919019317281
|
|
0.005889902042628309
|
|
-0.0031237987777757124
|
|
0.0022485228323380346
|
|
-0.0015447611722819439
|
|
0.013735060148382792
|
|
-0.002359400905661013
|
|
0.0013648266059837284
|
|
0.006034908257574298
|
|
0.00426475971156382
|
|
-0.010790821690724726
|
|
0.0031940841065105337
|
|
-0.009587213804818012
|
|
-0.0012782984272445425
|
|
0.003346319354533914
|
|
-0.0025073086356975456
|
|
0.0030759736862005066
|
|
0.01675633798475319
|
|
-0.005451379334225701
|
|
-0.0033602953235012164
|
|
9.751241383496208e-07
|
|
0.0018922120763558295
|
|
0.0012143739392038713
|
|
0.0017620083951508055
|
|
0.0001621147328760425
|
|
-0.00011293458843786904
|
|
-0.002931649114651127
|
|
0.00691606745266061
|
|
0.004501479981402852
|
|
-0.0017477075146973258
|
|
-0.0002877545566970091
|
|
0.0031887174433488288
|
|
0.001695950146245101
|
|
-0.00211210235684442
|
|
-0.004256332054203584
|
|
-0.0009084757590726439
|
|
0.0003752496243043385
|
|
0.000580665938621905
|
|
-0.0010027294261207662
|
|
0.00033475191926756603
|
|
-0.0024850728528000438
|
|
-0.0016122163930828992
|
|
-0.0012208428354880015
|
|
-0.0003217555774302494
|
|
-5.382822286752881e-05
|
|
-0.0013316084386135185
|
|
0.0002927745558167485
|
|
-0.00020909240641422272
|
|
0.0002753783176927399
|
|
6.907820131366038e-06
|
|
5.483766662963546e-05
|
|
-0.0007660495543077642
|
|
-0.0003089497743588585
|
|
-0.004872611888379133
|
|
0.0030511344129422555
|
|
0.006574229284590597
|
|
-0.004684907746781131
|
|
0.01175393759975525
|
|
-0.00940472213229881
|
|
0.0034744258954247376
|
|
-0.001164847507807685
|
|
0.00659673030174018
|
|
0.0008951788303598433
|
|
0.005035091126833181
|
|
-0.0035080717876991427
|
|
0.0037809572867488024
|
|
0.0018548632921340244
|
|
-0.0017248387927316852
|
|
-0.0008092229789498631
|
|
0.0011317793765820592
|
|
0.011999156382971653
|
|
-0.009464559545059151
|
|
-0.002868413047348772
|
|
-0.006035322066239262
|
|
-0.002340366789673505
|
|
0.0002676013532629893
|
|
-0.00034131580989511063
|
|
-0.005907735939147985
|
|
0.0015211542291111001
|
|
-0.0023695281648304116
|
|
0.00104974099798522
|
|
-0.0032563446858894056
|
|
0.004811133753610277
|
|
-0.01491732160359059
|
|
-0.0059014534233321645
|
|
-0.001299827618234977
|
|
0.0057613115270763494
|
|
-0.0004349049209508814
|
|
0.0015312577797848338
|
|
-0.0056525501503031155
|
|
0.0010967639747552216
|
|
0.0023522794739946062
|
|
-0.0017729998791394964
|
|
0.00010743737529697768
|
|
-0.0008382281826011286
|
|
0.0019011190928847979
|
|
-2.550453320634559e-05
|
|
0.004113506801601295
|
|
-0.0011296631735263764
|
|
-0.0009527378600855656
|
|
-0.0010894926471876794
|
|
-0.0014104263586545924
|
|
-0.001289503057024115
|
|
0.0003137768145592025
|
|
-0.0015146771229692848
|
|
-0.00513650526342406
|
|
0.01084461276236099
|
|
-0.001177383725901
|
|
0.005824708141755277
|
|
0.0009404032557861416
|
|
0.0019943501591934004
|
|
-0.002012646079212463
|
|
0.0004349665731461505
|
|
-0.0009969751494477309
|
|
0.0012244042694509634
|
|
0.002673806727766799
|
|
-0.0013339893617548455
|
|
-0.00022501634728373798
|
|
-0.002016625633803726
|
|
0.002897529787495319
|
|
-0.004725895702120371
|
|
-0.0010632649042272048
|
|
0.0004444910040903912
|
|
0.0022920492127603276
|
|
-0.0007224585112833859
|
|
0.00024564986935174133
|
|
-0.0013672014471411715
|
|
0.00031193587692755894
|
|
-0.001946463521372354
|
|
0.004219583802849086
|
|
-0.004247201344226568
|
|
-0.0014824835277559758
|
|
0.0006843441190154988
|
|
0.0010071403044244393
|
|
-0.0006021630307656255
|
|
0.003484093089394711
|
|
0.0003344695697135511
|
|
0.0001759949767750086
|
|
0.004083466529245728
|
|
-0.0008969142156414183
|
|
0.0002199102461119839
|
|
-0.0009271935681109574
|
|
0.0003673046197020585
|
|
0.0001374144457528398
|
|
0.0017969273527425177
|
|
0.00011859479905437786
|
|
-0.00010351795485271167
|
|
-0.00045558274408652455
|
|
0.002242331655247889
|
|
-0.0004650181047334938
|
|
0.0004616119053671621
|
|
-0.0017093184461507234
|
|
0.0006877459827303151
|
|
0.00388390261711255
|
|
-0.0013843908651735397
|
|
-0.00036834308308806825
|
|
0.0025464496870320243
|
|
-0.004499802731966035
|
|
-0.005168806533787486
|
|
0.0035342664403057267
|
|
-0.007870426818186557
|
|
0.0004365293988093273
|
|
-0.0007330110683512366
|
|
0.002845829924796083
|
|
0.0011742514408362328
|
|
-0.002863992755930959
|
|
-0.0026757619056017403
|
|
-0.0038648523739527037
|
|
0.0007668280934939602
|
|
0.0007348013205715903
|
|
-0.003190294396245908
|
|
-0.000807220000509667
|
|
-0.0006218003598493669
|
|
-0.008983106459118132
|
|
0.0005634110011100996
|
|
0.008772463544722883
|
|
0.0021630545822611336
|
|
-0.002576346489162388
|
|
0.006817624002883823
|
|
-0.001953998808413925
|
|
0.0033969828129994314
|
|
0.006678035791386488
|
|
0.0015822665567002056
|
|
0.00019991297928763363
|
|
0.00035594040758041984
|
|
-0.0013807437637343655
|
|
0.00481021047252057
|
|
-9.053166824493641e-05
|
|
-0.0017772865460897389
|
|
-0.005225215704020374
|
|
-0.0005126287685370892
|
|
0.0002769341615851302
|
|
0.00042639656242217557
|
|
0.0008008772105154369
|
|
0.013233580492792565
|
|
0.0018706046919704945
|
|
0.0005974400381629995
|
|
0.0003871128646546207
|
|
-0.0014951790484952817
|
|
-0.002117437712919071
|
|
0.0037215315653759155
|
|
0.0006688869699134087
|
|
-0.0014016080558611546
|
|
0.000756751495969819
|
|
2.4592033407551395e-05
|
|
-0.002585533004547451
|
|
-0.002579863839195117
|
|
-0.0020244575545606833
|
|
-0.0006613951333338678
|
|
0.0003316043832544222
|
|
0.0007636467427795876
|
|
-6.605782133488163e-05
|
|
-0.0015353332471388136
|
|
-0.0009070221671259922
|
|
0.0028621160783502994
|
|
-0.0019628865219340954
|
|
-0.0008750724986292362
|
|
-0.0012259303374875467
|
|
0.004667370344395462
|
|
4.4105983019565934e-05
|
|
-0.000364369913151006
|
|
0.0020533075498211234
|
|
-0.00102453084407415
|
|
0.0004905377733481972
|
|
-0.003668810880590422
|
|
0.0032449868968047572
|
|
-0.002686120919941119
|
|
0.0008648420613803637
|
|
-0.0009801119446783157
|
|
0.0005341643891428518
|
|
0.00015990420931785406
|
|
0.001151724918818691
|
|
-0.0007684976649317398
|
|
-0.0013075905314497288
|
|
0.0003027916228957733
|
|
-0.002594674791311922
|
|
-0.001188479510626195
|
|
0.00103203001969817
|
|
-0.00310845705127066
|
|
-0.0004393993132923747
|
|
-4.6861830042306193e-05
|
|
-0.00016779096673717395
|
|
-0.0005130875175124944
|
|
-0.001973586718591271
|
|
-0.00028053780216026137
|
|
0.0010705751712491484
|
|
0.0011620970780713029
|
|
0.00021808418747894243
|
|
-0.0021560846957260262
|
|
-5.833476322100392e-05
|
|
-0.0006843831641451434
|
|
-0.0008104516877449897
|
|
0.002548574659467194
|
|
-0.0010369740001240357
|
|
0.00047984265907496937
|
|
0.0016950617207754995
|
|
-1.4429151461721468e-05
|
|
0.0004414032584603208
|
|
-0.00048600725602133965
|
|
-0.0005733616538491706
|
|
-0.00078536865038345
|
|
-5.74154661281967e-05
|
|
0.00018413607110398522
|
|
-0.0004492215097215563
|
|
-0.0003236088425570341
|
|
-6.959629896779486e-05
|
|
0.0001187563494385313
|
|
0.0004721470496258026
|
|
-0.005606209458453816
|
|
-0.0009958673110260453
|
|
-0.0012498775267590482
|
|
-0.0021075869891969915
|
|
-0.0014190918596041942
|
|
0.00025343462176177084
|
|
0.00042669576338181907
|
|
0.0021603751123067394
|
|
0.0014205367475380593
|
|
0.002794244293093001
|
|
0.0018427656826787656
|
|
0.0004670991668751555
|
|
0.0005842278846749996
|
|
0.0016231859368327209
|
|
0.00011494579366611891
|
|
-0.0009891209277962058
|
|
0.0006231670509752527
|
|
0.0027771414190289005
|
|
0.002082190888182296
|
|
0.0006359830502579468
|
|
0.0014304063439266462
|
|
-0.0005123295690726802
|
|
-0.00363071690064257
|
|
0.005103216651558546
|
|
0.0014824414141849911
|
|
0.0019259810878066302
|
|
-0.0006311357428772047
|
|
-0.0008617262139802651
|
|
0.0009350168837389417
|
|
0.002089734737141403
|
|
0.00021216987965360506
|
|
-0.0013844054049149562
|
|
9.404439765715519e-05
|
|
0.00037745887187395216
|
|
0.00010412689488487233
|
|
0.0005272396353373605
|
|
-0.0014525938109415468
|
|
-0.0013483618042193929
|
|
0.0013483264264643902
|
|
-0.0010059304703320658
|
|
-7.998744862324283e-05
|
|
0.0006362956591087036
|
|
0.00027220035676191797
|
|
-0.0006976607832971079
|
|
-0.001015433998870538
|
|
-0.007205698187993433
|
|
0.0008076030078976934
|
|
-0.0015590274371628174
|
|
0.001155005536139217
|
|
-0.0013550939720305133
|
|
0.00489648360729979
|
|
-0.0009330096557365365
|
|
-0.0005528024396283214
|
|
-0.0005059713093375062
|
|
0.0005604488133193024
|
|
-0.00019010437035929702
|
|
0.0012109524176744345
|
|
-0.00061274269590371
|
|
0.00014123251523768523
|
|
-0.0008855909096407051
|
|
-0.00039024672636910063
|
|
-0.0013971217784093555
|
|
0.0015042884566056347
|
|
0.000891668056199453
|
|
0.0010026469777467996
|
|
0.0004927663787650041
|
|
9.673492505579695e-05
|
|
0.00094909126553374
|
|
1.2760709492680433e-05
|
|
-0.000428508155584862
|
|
-7.762605280227201e-05
|
|
-6.907742043731936e-05
|
|
0.001226590137538638
|
|
-2.073240468573878e-06
|
|
-0.00025984775383608785
|
|
-0.0005648414882338804
|
|
0.00042736942147755894
|
|
0.00019423038048259345
|
|
0.0002864476582583927
|
|
-0.00021055747588141077
|
|
-0.0007520382497741528
|
|
-0.0005213582885633811
|
|
-0.00063017401259737
|
|
-0.0008782447569518348
|
|
-0.00035001879777402534
|
|
0.0008157077794999565
|
|
0.000656944276534413
|
|
-7.342206978833837e-05
|
|
0.0004973008105238277
|
|
-0.00013825933171914342
|
|
7.965503130149057e-06
|
|
-0.0009291847789592738
|
|
-0.001293851944459497
|
|
0.002107787595179102
|
|
-0.0001811356462406849
|
|
0.0010473654671182952
|
|
-0.001233954521826914
|
|
-0.0020358508644468098
|
|
0.0011704543885648726
|
|
0.0017922840272523756
|
|
0.0038957649840886633
|
|
0.00018019890139057255
|
|
0.0028127670102061336
|
|
0.00026605295278589024
|
|
1.5995407402213946e-06
|
|
0.0016915851672800897
|
|
0.0009679871858384688
|
|
0.0006849308310620979
|
|
0.0002791907770766048
|
|
-0.00011765125643835089
|
|
-8.173752233178559e-05
|
|
-0.00016131001616071297
|
|
-0.0011754891774727692
|
|
0.0004041469164416042
|
|
-0.0005473809639270528
|
|
-0.0011351349846232617
|
|
-0.002486737898571777
|
|
0.0002885947299102361
|
|
0.0001599910725277546
|
|
8.333413374979424e-05
|
|
-8.372639960728227e-05
|
|
-0.0015083044502300887
|
|
-0.00029028192595788316
|
|
0.0004162435095111331
|
|
0.0003592487680914372
|
|
-3.062122008758855e-05
|
|
-3.42712983623511e-05
|
|
6.20039391443783e-05
|
|
8.344123983213513e-05
|
|
1.5129678397726026e-05
|
|
0.0012709529665946122
|
|
0.0012641992251416143
|
|
0.0006276265138256062
|
|
-0.00011077916685596229
|
|
-0.00020241449415232642
|
|
0.00041961208128792234
|