From ed3e074b8ac89514f4431acd9d25fd39b49748ba Mon Sep 17 00:00:00 2001 From: Emre Ahmetcik <ahmetcik@fhi-berlin.mpg.de> Date: Wed, 13 Jun 2018 14:30:32 +0200 Subject: [PATCH] files for quippy tutorial --- example-data/quippy_tutorial/trainT.xyz | 23618 ++++++++++++++++++++++ 1 file changed, 23618 insertions(+) create mode 100644 example-data/quippy_tutorial/trainT.xyz diff --git a/example-data/quippy_tutorial/trainT.xyz b/example-data/quippy_tutorial/trainT.xyz new file mode 100644 index 0000000..b851e32 --- /dev/null +++ b/example-data/quippy_tutorial/trainT.xyz @@ -0,0 +1,23618 @@ +96 +Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290139.58614 pbc="T T T" +Zr 0.00315939 0.00315891 0.00634026 0.15963993 -0.19081281 -0.00630319 +Zr 5.07892878 0.00315891 0.00634026 0.15332461 0.17139282 -0.05674198 +Zr 0.00315939 5.07893409 0.00634026 -0.02861433 -0.21508474 0.17090209 +Zr 5.07892878 5.07893409 0.00634026 -0.02835534 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4.58493625 5.24841496 0.63144559 0.30824172 0.21518800 +O 2.71297843 4.74554309 5.30007473 -1.73504921 -1.87614887 -0.06254744 +O 7.73864616 9.62249523 5.03972991 0.78623356 0.49974131 2.95844894 +O 2.81022928 9.76660958 5.55638110 -1.97748528 -0.03347485 -2.55937636 +O 7.89894287 4.55527488 2.47213249 -0.87817006 -0.62611521 1.25198764 +O 2.68096613 4.80219817 2.62684410 1.79926849 -0.47834371 1.05332646 +O 8.03874776 9.74604461 2.78494080 -1.25829931 -0.43733193 -1.69175256 +O 2.73933724 9.97692986 2.71368946 -0.31151771 -0.32725553 1.69981897 +O 8.28907114 4.74037918 7.90656655 -2.19082471 -1.03771297 -1.82482186 +O 2.72330678 4.95569785 8.02444580 1.91283304 -0.25988890 -1.62626516 +O 7.73634516 9.68117777 7.99137888 0.82257076 0.57162051 -2.09802270 +O 2.66579474 9.89448731 8.05586678 0.84009570 0.69455515 -0.17164231 +96 +Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.26432 pbc="T T T" +Zr 7.38628430 1.61486647 8.55761363 1.40885351 -1.85661796 -0.25997580 +Zr 2.29642805 1.51035992 8.28150731 -2.37995586 1.86794094 2.09555105 +Zr 7.44963762 6.76800841 8.63763564 -0.03128151 1.55679898 -1.09162074 +Zr 2.27587307 6.58829267 8.48873084 -0.38539431 0.26982040 0.43283444 +Zr 7.26198776 1.70955473 3.22238662 0.99460588 -0.38002943 0.13503885 +Zr 2.01139512 1.48265375 3.31072906 3.88757492 1.82448949 -0.54592039 +Zr 7.30373795 6.41434570 3.51162998 0.29946848 -0.06615388 -1.63406212 +Zr 2.26276988 6.57205755 3.31473123 0.92717387 1.80946577 -1.88568253 +Zr 7.40932474 4.15264529 0.64849936 1.63308003 0.26382901 1.30909696 +Zr 2.25547874 4.19529227 0.57798044 0.37528212 -0.01395314 -0.09002230 +Zr 7.18231726 9.13397907 1.01584379 1.10202534 -1.84970073 -3.54948204 +Zr 2.35065770 9.20373169 0.84081332 0.46916782 -0.12754492 -1.79112207 +Zr 7.35667326 4.19513482 6.00110262 3.02784619 1.77800493 0.27219379 +Zr 2.44854830 4.20009175 5.96117196 0.75025594 -0.73852353 2.16324610 +Zr 7.60683432 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8.53168002 8.02325143 2.28685254 0.72789155 -2.05435458 0.43784057 +O 3.75742634 7.86562796 2.22910204 -2.66655729 0.70209115 2.16066809 +O 8.50184971 2.87259600 7.54235960 0.74905169 -0.12138443 -0.92964353 +O 3.34701461 3.03830448 7.62311873 0.72539907 -0.21732714 -0.98627865 +O 8.67465812 8.06741193 7.32339401 0.81897806 -0.83409611 2.31131074 +O 3.73157365 7.82718898 7.81698667 -0.18108183 1.38522743 -2.41189839 +O 1.09334231 3.20018070 9.47040449 2.98135212 -3.10244291 0.70128571 +O 6.12581772 3.00851379 9.31297798 2.63155137 -2.30803598 3.25992922 +O 1.25202999 8.05326649 9.49829621 -0.57227641 1.36977331 1.24651070 +O 6.11645450 7.97273319 9.70417582 0.60563661 -0.38370414 0.23915915 +O 0.34122691 2.31517586 3.84768567 -0.37808105 2.00871835 1.56647379 +O 5.62884166 2.53170507 4.01698232 0.40619229 1.10254383 0.24545887 +O 1.14127000 8.03972811 4.32703919 1.44957064 -0.70540721 -0.39901293 +O 6.44176681 7.80004533 4.53279358 -1.75736341 2.09370657 0.70224582 +O 1.13107951 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10.19257005 0.59243704 0.27907416 0.77254601 +O 0.35484603 5.06458533 4.58601137 0.77256834 1.95150520 1.38571809 +O 5.63414737 5.26595914 4.82795428 -1.34947694 0.67024863 -1.17612857 +O 0.60047483 0.01777123 4.96555508 -0.77894947 0.41718939 -0.83361890 +O 5.61945702 0.38644234 5.30569766 1.45135705 -1.82130866 -2.16841776 +O 0.56689221 5.34136355 2.08433001 0.70435893 -0.34710993 1.27705964 +O 5.58736121 5.54700214 2.18603965 1.22318778 -0.75900215 0.91843323 +O 0.21615699 0.43242996 2.41763063 0.26028525 -0.12831942 0.75787050 +O 5.25186371 0.37769366 2.52747825 -0.23332324 0.15124935 -0.02678041 +O 0.45826746 5.36907265 7.25846106 0.91391134 0.37208006 1.04750181 +O 5.64222846 5.36328555 7.24677515 -1.40418294 -0.71884095 1.66739105 +O 0.53064604 0.38017986 7.47722810 0.55194660 -0.30447919 -0.00923936 +O 5.81386450 0.07926346 7.66025613 -0.08621882 0.32473871 1.05088897 +96 +Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290120.65823 pbc="T T T" +Zr 1.01021975 10.00660405 10.28006598 1.16441008 2.41122740 0.55910557 +Zr 6.39546717 0.32429174 10.09135109 -1.03974508 -1.18762413 2.93657712 +Zr 1.18712870 5.24419802 10.08626639 0.29727438 0.39912111 -0.19098497 +Zr 6.21431696 5.33112520 10.00707429 -1.53560073 1.30823070 -0.92164472 +Zr 0.81584813 0.23374794 4.91222890 1.86898818 0.47068887 -1.56517180 +Zr 6.02239997 0.37749761 4.88765626 -0.44631032 2.87704237 0.41687844 +Zr 0.93083270 5.23385435 4.72430571 1.89938576 1.58730305 1.39267460 +Zr 5.94149540 5.46267393 5.09003500 -1.76238652 1.16065832 0.42177507 +Zr 1.09102309 2.74452256 2.30443357 0.31416980 -1.43859043 -0.11956882 +Zr 6.30807611 3.10050780 2.21628325 -1.75156187 -2.82530104 0.72085815 +Zr 0.77975743 7.94688749 2.48523999 2.17666689 -0.23657036 1.01128566 +Zr 6.00664205 8.02560545 2.35157493 0.62398808 1.28691469 -1.68434998 +Zr 1.10172517 2.51936973 7.40284118 -0.31103739 -0.54502578 1.34282817 +Zr 6.28379354 2.61682697 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-2.55550407 -1.71787339 +O 4.40184301 4.23193183 5.64204949 1.59438089 0.58453845 1.20957238 +O 9.79650255 3.91846170 6.06649617 0.78946930 1.20738217 -0.33763671 +O 5.07468815 9.04610378 5.66097975 -0.85242149 -1.25978113 1.29410136 +O 10.07098644 9.01209839 5.98298831 0.33884767 -2.21604334 0.87094219 +O 4.82357380 3.93450279 3.10364141 -0.22878789 0.56386166 0.24986792 +O 9.94068114 4.16356936 3.32987744 -1.79266588 0.90774975 -0.58824834 +O 4.40148950 8.98073779 3.15602878 1.00698986 -1.12549190 0.82667573 +O 9.67146228 9.22120321 3.54297773 0.70504245 0.70426421 0.22820102 +O 4.82894561 3.81550861 8.41894445 2.41004205 0.22636684 -1.28927780 +O 10.05934922 4.00591594 8.52415538 -0.06885393 0.87973826 0.18473808 +O 4.70856166 8.88900972 8.55103700 0.46549600 0.15263127 -0.38203473 +O 9.88873010 9.10035600 8.72344980 0.74027628 -0.89587016 0.95834911 +96 +Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290123.12603 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0.99919697 +O 0.15971907 5.25614107 5.02084920 -1.59160689 -1.32103056 1.58820369 +O 5.14338641 5.23699302 5.09928121 0.24961545 -0.88484978 -1.23100110 +O 10.07437398 0.10882045 4.90695808 -0.42603180 0.15157262 0.62006019 +O 4.88116637 10.01344379 4.95167696 1.49961433 1.69897768 2.90010734 +O 0.03687933 5.40587837 2.51837322 -0.86128955 -1.32332018 -1.64431736 +O 5.21730387 5.09759045 2.47178051 1.38510315 2.59043698 0.48354791 +O 0.19300594 0.23549358 2.32394335 -0.05983024 -0.97252154 -0.10190952 +O 5.44913414 0.14748837 2.31321129 -1.01631384 -0.22512511 1.20246823 +O 0.21783693 4.85209390 7.76417481 0.73379345 1.90632545 -0.01331941 +O 5.12635464 5.19995581 7.58283158 -0.00399498 0.53549881 0.95522899 +O 10.09980583 0.09995795 7.56927820 2.71994168 2.21354448 -1.61244929 +O 5.21926620 0.11744382 7.67464414 -1.05967993 0.07870936 -1.00957536 +96 +Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290123.4423 pbc="T T T" +Zr 2.63817169 0.45746001 9.62296514 -0.56626788 0.08248631 0.77821132 +Zr 7.83254809 0.52871164 9.83939369 -0.11189233 2.34910737 0.82093871 +Zr 2.58354506 5.53410652 9.74066405 -0.96695217 1.00886327 -0.75745505 +Zr 7.57084639 5.60657350 9.77196150 1.19732241 -1.47823785 -1.78950506 +Zr 2.87264532 0.58927015 4.37250416 0.32961455 1.17514251 1.25971901 +Zr 7.90244357 0.69083235 4.40451249 0.33044060 -1.90392587 0.49273879 +Zr 2.78490873 5.66032870 4.53704630 -0.93152101 -1.50248058 2.65651600 +Zr 7.68513625 5.81527480 4.69540322 0.86939189 1.56475858 -0.98745281 +Zr 2.73232004 3.13197274 2.15725237 -1.82945730 -0.62972799 0.35099525 +Zr 7.82025593 3.16594389 2.06534723 -2.25525840 -3.01158443 -1.08248257 +Zr 2.82220918 8.04192341 1.99153625 -1.38978387 0.25570792 -0.38188335 +Zr 7.75232620 8.18032614 1.68069363 -0.72867290 0.36667752 2.07910640 +Zr 2.80877779 3.22792262 7.16114571 -0.06228722 0.83732895 -2.02975661 +Zr 7.83093184 3.18826992 7.01994889 -0.03078309 0.14218168 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5.79335941 0.05365186 -0.30785864 -0.68022302 +O 1.36657994 4.52700058 5.66834063 -0.01882953 -0.17489342 -0.03332249 +O 6.62091191 9.58927531 5.57282719 -1.10155531 -0.98358118 0.51211760 +O 1.35841806 9.67494176 5.50816143 0.97616111 -0.57981793 0.41836818 +O 6.02058972 4.48826978 3.30636115 2.35401374 0.66355044 -1.65695653 +O 1.25104471 4.31534440 2.93052529 -0.15041438 0.15022828 0.68545822 +O 6.72435824 9.57615624 2.71021144 0.11326266 1.23553169 1.30432566 +O 1.53320122 9.49152175 2.85850047 2.32853590 -2.07686415 0.97286083 +O 6.33718794 4.12906304 8.13060695 0.32213694 0.25473832 1.18297546 +O 1.44807648 4.31087277 8.34892695 -0.38654346 -0.43510432 -2.21371838 +O 6.06744973 8.95882077 8.23685740 2.59205919 2.32342202 -3.24461444 +O 1.28540725 9.34610510 8.22351399 -1.47874149 1.46507295 -0.95028970 +96 +Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290122.2565 pbc="T T T" +Zr 5.77731940 1.22366975 9.02550724 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6.82010821 -0.57345020 -1.20404212 3.81363814 +O 6.16119650 3.97408923 7.14572070 0.39718543 -3.71233510 0.71102736 +O 1.49554284 3.32420315 7.24949807 -0.75021571 0.33405088 -0.72249575 +96 +Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.16773 pbc="T T T" +Zr 5.57217344 9.75830010 5.70691584 3.10031403 2.56309186 -2.74369097 +Zr 0.03620243 10.09612925 5.87662977 5.79883728 1.72247926 -1.13435358 +Zr 5.34465937 4.68307331 6.14278520 4.05133105 1.12911364 -1.46105753 +Zr 0.57954174 4.78828611 5.74077354 2.85351901 0.10397353 -2.05419772 +Zr 5.64139210 9.46854233 0.64181551 1.54018903 4.87813711 2.03711025 +Zr 0.45780704 9.79610079 0.70639761 -0.41776350 0.04237091 0.26744462 +Zr 5.69297532 4.88199539 0.64233385 -4.12306423 -1.99753636 0.54609939 +Zr 0.60788367 4.78362201 0.85064006 1.29304347 1.09786891 -0.88593728 +Zr 5.61259129 2.16469841 8.68604522 1.00914588 0.96133394 -1.28912533 +Zr 0.58033466 2.36529127 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0.50286371 +O 9.22282167 8.66084783 4.66999127 1.82812424 2.07555499 -1.35160124 +O 4.55049490 8.69627782 4.12729925 -1.94076002 -1.03895946 -0.28030331 +96 +Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290113.38731 pbc="T T T" +Zr 5.80490699 0.56514221 5.43863871 -0.54397347 -1.71253074 -0.60544595 +Zr 1.01887033 0.53698546 5.30105448 -0.55748185 0.94955938 -1.17840270 +Zr 6.19124180 5.65694100 5.13669965 -2.12640148 -1.13622274 2.74456497 +Zr 0.96390986 5.44219159 6.01485532 -4.21778254 -0.36777890 -2.37803996 +Zr 6.05951216 0.39338523 0.29368829 0.64808409 0.15972836 2.47552220 +Zr 0.88000943 0.48321919 0.45266045 -0.87954004 0.72278163 -1.72981833 +Zr 6.20201135 5.47417086 0.53943027 -0.10938795 0.53529936 0.83520289 +Zr 0.80406242 5.72399536 0.36972065 2.73042457 -2.14281822 1.34912008 +Zr 5.73498991 2.92041626 7.95424447 2.42883265 -0.61234197 -0.21025320 +Zr 0.85973970 2.63613444 8.11719143 -0.23080896 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1.41401034 0.26747816 +O 2.28013201 5.32724712 6.33774037 1.07219165 -2.10619000 -2.57997861 +96 +Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290111.10258 pbc="T T T" +Zr 5.34373286 9.31971963 6.09275182 -2.85803203 1.38147672 -1.37757333 +Zr 0.23715658 9.55169976 5.90355518 0.73446985 -0.55599128 0.17050960 +Zr 5.63620547 4.61185713 6.14889147 -4.47101474 3.53633637 3.52827345 +Zr 0.30394663 4.35685822 6.13567245 2.35838822 -1.45707083 2.20763746 +Zr 5.52314015 9.71494359 1.01260373 1.20011108 -2.65891235 -5.20905977 +Zr 0.18656651 9.40575291 0.66926217 0.73643368 5.04417364 1.62477522 +Zr 5.33467017 4.53379779 0.81303133 2.01346185 1.49812242 -0.93368964 +Zr 0.06789987 4.38970565 0.88656983 5.50803749 1.98797168 -2.65149327 +Zr 5.58307962 2.00423355 8.49390341 -1.29700876 -1.84439454 0.66893336 +Zr 0.52081142 1.79771073 8.51049226 -1.85209714 1.56481955 1.28834150 +Zr 5.40679706 7.13383913 8.58016199 -2.48197809 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6.30688006 0.00328710 0.07222856 -1.80632181 +96 +Lattice="10.151539 0.0 0.0 0.0 10.15155 0.0 0.0 0.0 10.373576" Properties=species:S:1:pos:R:3:force:R:3 energy=-3290110.19469 pbc="T T T" +Zr 2.52802167 4.16193204 8.51436396 -0.11297217 0.63543070 -0.21350262 +Zr 7.62181336 4.32844715 8.48237236 -0.04367584 -0.94883547 1.64937852 +Zr 2.59706094 9.43894150 8.36140127 -1.31190585 0.44846281 2.74099217 +Zr 7.18554931 9.56409661 8.40417343 1.33282355 -2.53718235 1.42492374 +Zr 2.44034650 4.31591871 3.13656949 1.59718015 -0.33386012 -0.66420867 +Zr 7.50071904 4.12240005 2.91817179 0.09985300 3.32342462 -0.94854591 +Zr 2.48111274 9.43821307 3.29132688 0.86465747 0.53461254 0.09906761 +Zr 7.59225818 9.53690025 3.06708182 -2.22104529 -2.12495096 -1.66761699 +Zr 2.55457012 7.11241023 0.53520554 -2.13272528 -3.71379855 -0.63008035 +Zr 7.62320292 6.99486498 0.54805702 -1.64836381 0.29007214 -0.69603790 +Zr 2.48306787 1.82328555 0.76442684 0.24790055 -0.43643393 -2.88870989 +Zr 7.53466675 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pbc="T T T" +Zr 2.18363049 3.47072682 8.71789359 -0.17004064 2.23560507 0.08659318 +Zr 6.86362490 3.26786907 8.66309543 3.62200628 5.20362619 2.99148635 +Zr 2.21309884 8.77285519 8.80330137 -1.57367881 -2.11047704 -1.37371988 +Zr 7.23026806 8.70172922 8.70046662 -2.30197450 -3.15429446 1.81852052 +Zr 1.86720812 3.93471341 3.56588714 -2.10598096 -2.79944393 -0.75582342 +Zr 7.36332057 3.43584281 3.66823947 1.53205868 0.25880050 -0.02519743 +Zr 2.04562852 9.00314230 3.56524444 1.40466285 -4.25319575 0.47502926 +Zr 7.12511786 8.81982704 3.49702081 6.53323615 3.27899764 5.01930479 +Zr 2.11734916 5.91969532 0.87316195 1.01841852 2.10131416 -1.76222101 +Zr 7.31567957 6.17875235 1.36746252 0.82003343 -1.83828431 -4.06529573 +Zr 2.02650325 1.05937886 1.02065617 -1.64785238 1.06003011 -1.83799144 +Zr 6.75132659 0.85981317 0.96066487 3.91745041 0.06139030 2.04556299 +Zr 1.87245878 6.29381407 6.32560144 3.36391116 -3.28569306 2.21398308 +Zr 7.19087464 5.97689422 5.91925563 0.05811057 4.12069907 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