diff --git a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod index f295d9135f..9af4c6dbf5 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod @@ -1,33 +1,33 @@ POD_coefficients: 32 --4.4439261 -4.2507767 --2.3176361 --3.9221278 -0.83911953 --0.79841441 -0.26378939 --21.611633 --15.666047 --39.299441 -8.1344762 --42.618961 -2.8389668 -3.7860861 -5.3302521 -0.068459326 -2.964141 -0.093199097 --0.18687414 --0.24053991 --0.16710193 -0.53880267 -0.022340165 --0.0016838368 -0.024818839 --0.0051259447 -0.076934014 --0.058872358 --0.055300494 --0.12649099 -0.11729161 -0.0026962156 +-4.443926 +4.25078 +-2.317635 +-3.922128 +0.83912 +-0.798415 +0.263789 +-21.611636 +-15.666045 +-39.299448 +8.134479 +-42.61896 +2.838967 +3.786086 +5.330253 +0.068459 +2.964141 +0.093199 +-0.186874 +-0.24054 +-0.167102 +0.538803 +0.02234 +-0.001684 +0.024819 +-0.005126 +0.076934 +-0.058872 +-0.0553 +-0.126491 +0.117292 +0.002696 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod index 609816dfbe..018cdf2955 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod @@ -1,387 +1,387 @@ # Displaced_A15.xyz config # atoms energy DFT energy energy error force DFT force force error - 1 64 -753.4390372 -754.220443 0.01220946581 7.735924624 8.398670477 0.1147148643 - 2 64 -752.9893806 -753.865255 0.01368553757 8.849199814 9.134430545 0.1287092095 - 3 64 -753.3208522 -754.0221 0.01095699628 8.32244869 9.017261102 0.1154364653 - 4 64 -753.595548 -754.279613 0.01068851582 7.708631396 8.381725092 0.1057752425 - 5 64 -753.0525449 -753.777209 0.01132287715 8.902153447 9.478314477 0.1190324516 - 6 64 -753.3492631 -754.048643 0.01092781072 7.810233094 8.465317938 0.1127419114 - 7 64 -753.6490826 -754.317603 0.01044563072 7.44480743 8.127690491 0.1022683448 - 8 64 -753.3275352 -753.969161 0.01002540377 8.52920113 9.425464952 0.1063730303 - 9 64 -753.3951655 -754.141988 0.01166910171 8.169917992 8.821346913 0.1139580361 + 1 64 -753.4395197 -754.220443 0.01220192717 7.735917764 8.398670477 0.1147154979 + 2 64 -752.9898639 -753.865255 0.01367798519 8.849193611 9.134430545 0.1287099222 + 3 64 -753.3213353 -754.0221 0.01094944845 8.322442219 9.017261102 0.1154369899 + 4 64 -753.5960298 -754.279613 0.01068098743 7.708627944 8.381725092 0.1057756981 + 5 64 -753.0530271 -753.777209 0.01131534266 8.902147994 9.478314477 0.1190328976 + 6 64 -753.3497465 -754.048643 0.01092025803 7.810224776 8.465317938 0.112742452 + 7 64 -753.6495656 -754.317603 0.01043808431 7.444800585 8.127690491 0.102268941 + 8 64 -753.3280175 -753.969161 0.01001786793 8.529195665 9.425464952 0.1063734619 + 9 64 -753.3956476 -754.141988 0.01166156859 8.169912457 8.821346913 0.1139584758 # Displaced_BCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 10 54 -631.7256314 -631.019667 0.01307341494 15.43137977 16.625876 0.2644440995 - 11 54 -632.2717821 -631.719595 0.01022568655 14.52022766 15.58666626 0.2234292008 - 12 54 -631.9433982 -631.386255 0.01031746658 15.21474244 15.92378883 0.2259657454 - 13 54 -633.0715327 -632.575826 0.009179753765 13.38722263 14.55977162 0.2046860573 - 14 54 -630.8934957 -630.450212 0.008208957351 16.55208944 16.96340726 0.236341132 - 15 54 -632.0720278 -631.669379 0.007456459458 15.24354475 16.05757315 0.2277553212 - 16 54 -632.8026455 -632.431277 0.006877194883 14.21146643 14.69810718 0.202513842 - 17 54 -631.680209 -630.960068 0.01333594442 14.71234155 15.99073148 0.2281495622 - 18 54 -625.0384777 -623.378198 0.03074591961 23.40214754 24.67640432 0.3498682766 + 10 54 -631.7261698 -631.019667 0.01308338496 15.43138395 16.625876 0.2644449236 + 11 54 -632.2723201 -631.719595 0.01023565003 14.5202304 15.58666626 0.2234298446 + 12 54 -631.9439351 -631.386255 0.01032740855 15.21474649 15.92378883 0.2259664644 + 13 54 -633.0720729 -632.575826 0.009189757728 13.38722158 14.55977162 0.2046866997 + 14 54 -630.8940324 -630.450212 0.008218896431 16.55209341 16.96340726 0.2363414802 + 15 54 -632.0725658 -631.669379 0.007466423102 15.24354696 16.05757315 0.2277559936 + 16 54 -632.8031841 -632.431277 0.006887169147 14.21146818 14.69810718 0.2025144624 + 17 54 -631.680748 -630.960068 0.0133459252 14.71234511 15.99073148 0.2281501834 + 18 54 -625.0390162 -623.378198 0.03075589206 23.40215688 24.67640432 0.3498686059 # Displaced_FCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 19 48 -555.9699048 -555.899463 0.001467537819 6.076723565 6.084617063 0.07097225533 - 20 48 -555.9513725 -555.922478 0.000601969739 6.276808111 6.297071211 0.0930400776 - 21 48 -555.8352575 -555.800269 0.0007289280832 6.149373534 6.021098636 0.08156835087 - 22 48 -556.2646335 -556.196151 0.001426719481 5.06197195 5.127955094 0.08671676175 - 23 48 -555.6280534 -555.488929 0.002898424274 6.842691153 7.050223459 0.08140861878 - 24 48 -556.1096233 -556.027926 0.001702026494 5.657586162 5.611881174 0.07972132596 - 25 48 -556.0586145 -555.968399 0.001879490384 5.876517219 5.979217189 0.07481336528 - 26 48 -556.0087786 -556.047132 0.0007990282838 5.749737368 5.544452585 0.08230729052 - 27 48 -555.8257619 -555.747848 0.001623206925 6.360724173 6.47892568 0.09531889945 + 19 48 -555.9703989 -555.899463 0.001477831283 6.076737992 6.084617063 0.07097248547 + 20 48 -555.9518662 -555.922478 0.0006122551265 6.27682329 6.297071211 0.093040447 + 21 48 -555.8357511 -555.800269 0.000739210826 6.149388474 6.021098636 0.0815686259 + 22 48 -556.265128 -556.196151 0.001437020265 5.061985042 5.127955094 0.08671701082 + 23 48 -555.6285467 -555.488929 0.002908701807 6.842706732 7.050223459 0.08140865152 + 24 48 -556.1101174 -556.027926 0.001712320891 5.657600311 5.611881174 0.07972161991 + 25 48 -556.0591086 -555.968399 0.001889783822 5.87653196 5.979217189 0.07481361625 + 26 48 -556.0092723 -556.047132 0.0007887441412 5.749752142 5.544452585 0.08230786509 + 27 48 -555.8262552 -555.747848 0.00163348234 6.360739948 6.47892568 0.09531909796 # Elastic_BCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 28 2 -23.68355043 -23.689367 0.002908287131 0.0006476690655 0.0006222748589 7.473204314e-06 - 29 2 -23.68283125 -23.689888 0.003528374571 0.000643276149 0.0006166052222 7.127121762e-06 - 30 2 -23.68295261 -23.689996 0.00352169301 0.0009101925777 0.0008810425642 1.13715733e-05 - 31 2 -23.68109879 -23.690957 0.004929107268 1.042565946e-06 0 4.159514933e-07 - 32 2 -23.67921706 -23.690521 0.005651971464 0.0006251577956 0.0005982273815 7.343258081e-06 - 33 2 -23.67787458 -23.69038 0.006252708311 0.0006209549873 0.0005925723585 7.867521623e-06 - 34 2 -23.68417046 -23.689202 0.002515770615 0.0006510533206 0.0006279363025 6.902840555e-06 - 35 2 -23.68171423 -23.690482 0.004383886431 0.0009007679092 0.0008640138888 1.28300882e-05 - 36 2 -23.68302843 -23.689902 0.003436785308 0.0006422803192 0.0006152154094 8.366794319e-06 - 37 2 -23.68065709 -23.690563 0.004952955692 0.0006308861644 0.0006038725031 7.233701492e-06 - 38 2 -23.68339393 -23.690207 0.003406537062 0.001116384932 0.00107369735 1.7428873e-05 - 39 2 -23.68371008 -23.689285 0.002787458777 0.0009201854956 0.000890013483 1.081370765e-05 - 40 2 -23.68346034 -23.689768 0.003153829492 0.001118468991 0.001080249045 1.561263459e-05 - 41 2 -23.68226028 -23.68968 0.003709857935 0.0009056805416 0.0008680034562 1.294226157e-05 - 42 2 -23.68261525 -23.690074 0.003729373373 0.001434313248 0.001373818765 2.36431085e-05 - 43 2 -23.6847112 -23.688108 0.001698398384 0.0006578004864 0.0006336134468 7.710526622e-06 - 44 2 -23.68406932 -23.689241 0.002585840324 0.0009210090641 0.0008880101351 1.143739606e-05 - 45 2 -23.68386403 -23.68952 0.002827982917 0.000916748852 0.0008860011287 1.070580077e-05 - 46 2 -23.68526333 -23.686278 0.0005073343457 0.0006658873064 0.0006406777661 8.368568053e-06 - 47 2 -23.67631317 -23.690097 0.00689191386 0.0008723081634 0.0008410160522 1.077008667e-05 - 48 2 -23.67837072 -23.690811 0.006220141187 0.0008799687222 0.0008500070588 1.05636395e-05 - 49 2 -23.6798349 -23.690266 0.005215550801 0.001090220444 0.001044322747 1.874654056e-05 - 50 2 -23.68211557 -23.690597 0.004240714403 0.001104089135 0.001050833003 2.174236884e-05 - 51 2 -23.68052309 -23.690673 0.005074956119 0.00063018399 0.0006038907186 7.629836622e-06 - 52 2 -23.68187368 -23.690551 0.004338660801 0.0009009015657 0.0008590064028 1.44077412e-05 - 53 2 -23.68193367 -23.690693 0.004379664813 0.0008999859846 0.0008590110593 1.470647306e-05 - 54 2 -23.68099077 -23.69021 0.00460961465 0.0008986014474 0.0008730051546 9.195535229e-06 - 55 2 -23.68428236 -23.688943 0.00233031893 0.0009218654104 0.0008800306813 1.575086426e-05 - 56 2 -23.6784425 -23.690136 0.005846749725 0.0006229280954 0.000593996633 8.165009154e-06 - 57 2 -23.68495917 -23.687444 0.001242417003 0.0009334481799 0.000903059245 1.245966453e-05 - 58 2 -23.68365009 -23.689801 0.003075456125 0.0009146886954 0.0008740011442 1.379068305e-05 - 59 2 -23.68150295 -23.690408 0.004452522737 8.676768103e-07 0 3.240680395e-07 - 60 2 -23.68117699 -23.690362 0.004592505251 0.0006335685121 0.0006067503605 9.151648825e-06 - 61 2 -23.67231322 -23.688881 0.008283890301 0.0008552029724 0.0008250054545 1.060296134e-05 - 62 2 -23.67915432 -23.690515 0.005680340879 0.001532433703 0.001475779794 2.029966808e-05 - 63 2 -23.67788653 -23.690551 0.006332236265 0.0006218059606 0.0005996599036 7.059370924e-06 - 64 2 -23.68318178 -23.689487 0.003152611755 0.000646013289 0.0006194384554 7.306539334e-06 - 65 2 -23.68342432 -23.68986 0.003217837547 0.0009128387116 0.0008860124153 1.006332338e-05 - 66 2 -23.6837959 -23.689288 0.002746050453 0.001450141568 0.001396479144 1.634580603e-05 - 67 2 -23.67702679 -23.690457 0.006715103555 0.0006177094734 0.0005939831647 6.846259256e-06 - 68 2 -23.67554712 -23.689792 0.007122439698 0.0008684321435 0.0008340587509 1.370859171e-05 - 69 2 -23.67585869 -23.690006 0.007073652955 0.0006135944989 0.0005897694465 7.837788496e-06 - 70 2 -23.67775881 -23.690571 0.006406095835 0.0006197498869 0.0005939781141 7.16826388e-06 - 71 2 -23.682719 -23.690213 0.00374699973 0.001110554283 0.001084315452 1.071521176e-05 - 72 2 -23.67872575 -23.690617 0.005945623746 0.0006240186466 0.0006024682564 6.38720267e-06 - 73 2 -23.68233435 -23.689761 0.003713323885 0.0009081454003 0.0008790688255 1.176613146e-05 - 74 2 -23.6767524 -23.69027 0.006758799335 7.17691406e-07 0 2.12574415e-07 - 75 2 -23.68166576 -23.690599 0.004466618296 0.0006366113443 0.0006137752031 6.341505337e-06 - 76 2 -23.67999716 -23.69061 0.005306420531 9.68297633e-07 0 3.952489818e-07 - 77 2 -23.68010535 -23.690603 0.005248822829 0.0008909316284 0.0008590331775 1.209838544e-05 - 78 2 -23.6849063 -23.687908 0.001500848005 0.0009326791409 0.0009010105438 1.159175175e-05 - 79 2 -23.67952847 -23.690688 0.005579764805 0.0008876851925 0.0008470064935 1.373179005e-05 - 80 2 -23.68317941 -23.689988 0.003404294699 0.0006441846419 0.0006194465272 7.196144075e-06 - 81 2 -23.68323768 -23.689613 0.003187660629 0.0009115392712 0.0008740732235 1.494790081e-05 - 82 2 -23.68183236 -23.690678 0.004422819221 0.0006364078337 0.0006123757017 7.224859322e-06 - 83 2 -23.68198087 -23.69017 0.004094565491 0.0009027683695 0.0008750051428 9.384211416e-06 - 84 2 -23.68485189 -23.687892 0.001520056975 0.001140506689 0.001112070142 1.160933803e-05 - 85 2 -23.68273005 -23.690132 0.003700976108 0.0009071538362 0.000868018433 1.454415811e-05 - 86 2 -23.6801996 -23.690843 0.005321697702 0.0006294962317 0.0006081134763 5.673202092e-06 - 87 2 -23.67959883 -23.690598 0.005499584052 0.001257399028 0.001217674833 1.196246195e-05 - 88 2 -23.67871455 -23.690656 0.005970724707 0.0006241805738 0.0006024765556 6.895067849e-06 - 89 2 -23.67886885 -23.690254 0.005692577258 0.001083056067 0.001043496047 1.615532345e-05 - 90 2 -23.67963601 -23.690694 0.005528993783 0.0006263875608 0.0006010740387 7.903537073e-06 - 91 2 -23.6820432 -23.690097 0.004026900268 0.0009027574441 0.0008730234819 1.123481118e-05 - 92 2 -23.68477903 -23.688402 0.001811484714 0.0006565952458 0.000632180354 7.524679904e-06 - 93 2 -23.68426766 -23.688669 0.00220066818 0.001131884115 0.001092474256 1.608896952e-05 - 94 2 -23.68019583 -23.690538 0.005171086529 0.000890921444 0.0008610145179 1.0067272e-05 - 95 2 -23.68291968 -23.689722 0.003401161855 0.0006455664034 0.0006251287867 7.046464181e-06 - 96 2 -23.67897279 -23.690581 0.005804103895 7.440744002e-07 0 2.351667861e-07 - 97 2 -23.68410215 -23.688755 0.002326422803 0.0006510215457 0.0006251143895 8.030696504e-06 - 98 2 -23.67369769 -23.689312 0.007807155296 0.0008603705074 0.0008290597083 1.275509629e-05 - 99 2 -23.68490808 -23.687388 0.001239959792 0.001144248929 0.001120237475 9.804227974e-06 - 100 2 -23.68176512 -23.690664 0.004449439603 0.000635755004 0.0006109402589 6.039082606e-06 - 101 2 -23.67452536 -23.68941 0.007442320842 0.0006109707494 0.0005883553348 7.479344567e-06 - 102 2 -23.68323253 -23.690035 0.003401236238 0.0009114851251 0.0008810062429 1.060038223e-05 - 103 2 -23.67586857 -23.690015 0.007073216366 0.0008691580575 0.0008450195264 9.413577364e-06 - 104 2 -23.67858056 -23.690752 0.006085720229 0.0006235474066 0.0005996415596 6.797602647e-06 - 105 2 -23.68299432 -23.689825 0.003415340986 0.000912109266 0.0008800215906 1.101720766e-05 - 106 2 -23.67878042 -23.690562 0.005890787964 0.0008835102887 0.0008560011682 9.575577109e-06 - 107 2 -23.6787625 -23.690622 0.005929750654 0.0008821088662 0.0008390017878 1.484154277e-05 - 108 2 -23.6843614 -23.688764 0.002201301943 0.0009237282565 0.0008910185183 1.209460613e-05 - 109 2 -23.68342409 -23.690011 0.003293455807 0.0006455203571 0.0006194287691 6.989025708e-06 - 110 2 -23.68477972 -23.687696 0.001458139458 0.001141797429 0.001087589996 2.213653691e-05 - 111 2 -23.67979746 -23.691019 0.005610771924 0.000887459373 0.0008540035129 1.130858252e-05 - 112 2 -23.68441734 -23.689025 0.002303829391 6.714174643e-07 0 2.64476136e-07 - 113 2 -23.68210546 -23.689952 0.003923271926 7.375812229e-07 0 2.877101079e-07 - 114 2 -23.67937342 -23.69061 0.005618289442 0.0008858347755 0.0008580011655 9.722685841e-06 - 115 2 -23.68101018 -23.690595 0.00479240779 0.0008941992502 0.0008680069124 9.370874929e-06 - 116 2 -23.67745486 -23.690231 0.006388070591 0.0006184384288 0.0005925892338 8.312418523e-06 - 117 2 -23.67811452 -23.690469 0.006177239476 0.0008788046752 0.0008500294113 1.135289585e-05 - 118 2 -23.68280972 -23.690482 0.003836138569 0.0009064559094 0.0008740102974 1.179519195e-05 - 119 2 -23.67445046 -23.689613 0.007581267809 0.0008635816867 0.0008320192305 1.187361442e-05 - 120 2 -23.68503234 -23.687426 0.001196830092 0.001144005891 0.00109577735 1.970497022e-05 - 121 2 -23.68304123 -23.689562 0.003260385131 0.0006464166332 0.0006265237426 6.301726958e-06 - 122 2 -23.68136426 -23.6904 0.004517869631 4.267895573e-07 0 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0.0006209555281 0.0005925723585 7.867648595e-06 + 34 2 -23.6841901 -23.689202 0.002505949103 0.0006510538339 0.0006279363025 6.902961306e-06 + 35 2 -23.6817339 -23.690482 0.004374051849 0.0009007686544 0.0008640138888 1.28303363e-05 + 36 2 -23.68304809 -23.689902 0.003426956977 0.000642280835 0.0006152154094 8.366915387e-06 + 37 2 -23.68067677 -23.690563 0.004943114549 0.0006308866948 0.0006038725031 7.233826489e-06 + 38 2 -23.68341358 -23.690207 0.003396710976 0.001116385831 0.00107369735 1.742924023e-05 + 39 2 -23.68372973 -23.689285 0.002777636278 0.000920186227 0.000890013483 1.081395137e-05 + 40 2 -23.68347999 -23.689768 0.003144003568 0.001118469888 0.001080249045 1.561300111e-05 + 41 2 -23.68227995 -23.68968 0.003700025468 0.0009056812782 0.0008680034562 1.294250711e-05 + 42 2 -23.68263492 -23.690074 0.003719541184 0.001434314422 0.001373818765 2.364347795e-05 + 43 2 -23.68473084 -23.688108 0.001688580762 0.0006578009952 0.0006336134468 7.710645761e-06 + 44 2 -23.68408896 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0.0008320192305 1.187387824e-05 + 120 2 -23.68505197 -23.687426 0.001187015168 0.001144006759 0.00109577735 1.970532458e-05 + 121 2 -23.68306088 -23.689562 0.003250557809 0.0006464171582 0.0006265237426 6.30185027e-06 + 122 2 -23.68138394 -23.6904 0.004508030379 4.267899969e-07 0 1.730268363e-07 + 123 2 -23.67846891 -23.690561 0.006046044304 0.000622502352 0.0005982273815 6.582525333e-06 + 124 2 -23.67295985 -23.689107 0.008073574679 0.0008575387714 0.0008180073349 1.391629465e-05 + 125 2 -23.68127404 -23.690145 0.004435479711 0.0008995464075 0.0008740766557 1.085134442e-05 + 126 2 -23.67781528 -23.690482 0.006333361506 0.0006205805865 0.0005939983165 8.129540341e-06 + 127 2 -23.68321988 -23.689864 0.003322059766 0.0009128894952 0.0008860124153 9.977983479e-06 # Elastic_FCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 128 4 -46.44941938 -46.437936 0.002870844761 0.0007059505299 0.001265949446 0.00015753512 - 129 4 -46.45314528 -46.438504 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0.001493280413 0.0007527990274 0.001759573812 0.0002392916153 + 222 4 -46.45496713 -46.440329 0.00365953297 0.0005005584348 0.0009534044263 0.0001069297301 + 223 4 -46.45001507 -46.43773 0.003071266979 0.0006817513279 0.000926180328 7.40658218e-05 + 224 4 -46.425356 -46.416525 0.002207749193 0.0005574134386 0.0007573664899 5.999066824e-05 + 225 4 -46.45387552 -46.440293 0.00339562912 0.0006952791412 0.0007725386722 1.896785007e-05 + 226 4 -46.45280913 -46.43839 0.003604781587 0.0005074078183 0.0005612022808 1.704831885e-05 + 227 4 -46.45375609 -46.438916 0.003710021588 0.0006927919403 0.001650878554 0.0002160838271 # GSF_110.xyz config # atoms energy DFT energy energy error force DFT force force error - 228 24 -278.7394483 -279.068761 0.01372136367 2.284609691 1.756353161 0.04751025178 - 229 24 -279.9014792 -279.784296 0.004882634301 0.9481136393 0.9057668891 0.02409144897 - 230 24 -279.9930346 -279.901657 0.003807399636 0.279397582 0.001565946359 0.01127822147 - 231 24 -279.6325452 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0.898081355 0.07655044254 - 243 24 -278.8607478 -279.124427 0.0109866318 2.38527426 1.809523374 0.06238403375 - 244 24 -279.9930346 -279.901657 0.003807399638 0.2793975802 0.001570374478 0.01127760271 - 245 24 -279.9061139 -279.79264 0.004728080765 0.8363547129 0.8392614852 0.02424521168 - 246 24 -279.9930002 -279.896025 0.004040632214 0.280726774 0.01060243293 0.01126132299 - 247 24 -278.8969699 -279.206496 0.01289691914 1.389133183 0.005326518563 0.06646589315 - 248 24 -279.589073 -279.55564 0.001393043156 1.951056888 1.4056319 0.05372827821 - 249 24 -279.9061247 -279.79264 0.004728530956 0.8363685573 0.8392625708 0.02424752332 + 228 24 -278.7396582 -279.068761 0.01371261595 2.284602659 1.756353161 0.04751012859 + 229 24 -279.9016906 -279.784296 0.004891442625 0.9481113852 0.9057668891 0.02409154257 + 230 24 -279.9932456 -279.901657 0.003816190289 0.279400233 0.001565946359 0.01127830538 + 231 24 -279.6327567 -279.584238 0.002021611815 1.573379541 1.035572248 0.05514574386 + 232 24 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2.385268852 1.809523374 0.06238398575 + 244 24 -279.9932456 -279.901657 0.00381619029 0.2794002312 0.001570374478 0.01127768663 + 245 24 -279.9063253 -279.79264 0.004736887983 0.8363530021 0.8392614852 0.02424529253 + 246 24 -279.9932111 -279.896025 0.004049422876 0.2807294208 0.01060243293 0.01126140635 + 247 24 -278.897179 -279.206496 0.01288820655 1.389124144 0.005326518563 0.06646568615 + 248 24 -279.5892847 -279.55564 0.001401860871 1.951054177 1.4056319 0.0537282509 + 249 24 -279.9063361 -279.79264 0.004737338167 0.8363668475 0.8392625708 0.02424760417 # GSF_112.xyz config # atoms energy DFT energy energy error force DFT force force error - 250 30 -345.1450219 -345.175835 0.00102710201 2.717319507 1.057395322 0.1392038604 - 251 30 -346.8222185 -346.361714 0.01535015138 1.63223735 1.220284939 0.1010630802 - 252 30 -346.3071027 -345.795524 0.01705262467 2.436246618 2.112860875 0.1171593408 - 253 30 -344.8860137 -345.164602 0.009286276292 3.314778772 1.765832199 0.1575967754 - 254 30 -346.967613 -346.593523 0.01246966674 1.328225123 0.01148867129 0.0867336502 - 255 30 -346.7947215 -346.396186 0.01328451624 1.743707929 0.9954683928 0.09785709742 - 256 30 -345.0963509 -345.319406 0.007435170113 3.75512652 1.772040852 0.1804899161 - 257 30 -345.6488034 -345.594794 0.001800312194 3.429960184 1.516014157 0.1669272521 - 258 30 -346.2857189 -345.98566 0.01000196269 2.707665595 1.406252265 0.1355673484 - 259 30 -345.7073698 -345.383994 0.01077919414 2.464237777 0.963574308 0.1337791268 - 260 30 -346.9672413 -346.582564 0.0128225778 1.328996612 0.0126740587 0.08673654748 - 261 30 -345.3320821 -345.452139 0.004001895001 4.516038352 2.787719406 0.1519621201 - 262 30 -346.9676198 -346.593523 0.01246989429 1.328209435 0.01148834 0.08673288206 - 263 30 -345.5947013 -345.281949 0.01042507708 2.924115016 1.873142686 0.1300207772 - 264 30 -346.1583459 -345.928661 0.007656162776 3.427695977 2.100874472 0.1329994171 - 265 30 -344.6852468 -345.111657 0.0142136744 4.880436587 3.358068319 0.1517799706 - 266 30 -346.8149416 -346.367123 0.01492728666 1.700993876 1.335797131 0.1013860192 - 267 30 -346.9671913 -346.582565 0.01282087653 1.328984685 0.01254743735 0.08673752915 - 268 30 -344.5298816 -344.91356 0.01278928057 4.310110663 3.441834403 0.129385201 - 269 30 -346.3482193 -345.836703 0.01705054386 2.178096016 1.608769148 0.1177899816 - 270 30 -344.9148119 -344.984307 0.002316502588 3.519866142 2.542628782 0.122054942 - 271 30 -346.7854625 -346.393931 0.01305105071 1.941977327 1.211680725 0.09899560111 + 250 30 -345.1452679 -345.175835 0.001018902696 2.717314534 1.057395322 0.1392036953 + 251 30 -346.8224673 -346.361714 0.01535844467 1.632237407 1.220284939 0.1010632414 + 252 30 -346.3073521 -345.795524 0.01706093586 2.436245471 2.112860875 0.1171593089 + 253 30 -344.8862591 -345.164602 0.009278096025 3.314769267 1.765832199 0.1575962557 + 254 30 -346.967861 -346.593523 0.01247793188 1.328227318 0.01148867129 0.08673381372 + 255 30 -346.7949703 -346.396186 0.0132928107 1.743707292 0.9954683928 0.09785718963 + 256 30 -345.0965972 -345.319406 0.007426961493 3.755119172 1.772040852 0.1804894956 + 257 30 -345.6490513 -345.594794 0.001808575571 3.429958035 1.516014157 0.1669270445 + 258 30 -346.285968 -345.98566 0.01001026741 2.707663999 1.406252265 0.1355671916 + 259 30 -345.7076178 -345.383994 0.01078745868 2.46423889 0.963574308 0.1337791221 + 260 30 -346.9674893 -346.582564 0.01283084299 1.328998806 0.0126740587 0.08673671097 + 261 30 -345.3323313 -345.452139 0.0039935904 4.516034655 2.787719406 0.1519620497 + 262 30 -346.9678678 -346.593523 0.01247815942 1.328211629 0.01148834 0.08673304558 + 263 30 -345.5949496 -345.281949 0.01043335207 2.924113681 1.873142686 0.1300207465 + 264 30 -346.1585957 -345.928661 0.007664489671 3.427692392 2.100874472 0.132999286 + 265 30 -344.6854947 -345.111657 0.01420541093 4.880428055 3.358068319 0.1517796369 + 266 30 -346.8151904 -346.367123 0.01493558137 1.700993179 1.335797131 0.1013862027 + 267 30 -346.9674393 -346.582565 0.01282914174 1.328986877 0.01254743735 0.08673769252 + 268 30 -344.5301287 -344.91356 0.01278104208 4.310099609 3.441834403 0.1293848618 + 269 30 -346.3484685 -345.836703 0.01705884991 2.178096802 1.608769148 0.1177899133 + 270 30 -344.9150591 -344.984307 0.002308264838 3.519858212 2.542628782 0.1220548028 + 271 30 -346.7857114 -346.393931 0.01305934818 1.941975359 1.211680725 0.09899565206 # Liquid.xyz config # atoms energy DFT energy energy error force DFT force force error - 272 100 -1104.74438 -1105.601723 0.008573429205 31.15937695 31.39853886 0.5823254414 - 273 100 -1098.996344 -1099.673012 0.006766680268 34.32632724 32.03167218 0.6352150939 - 274 100 -1123.749901 -1121.31506 0.02434840842 23.69893263 20.81076453 0.4839981406 + 272 100 -1104.745209 -1105.601723 0.008565137391 31.15939863 31.39853886 0.5823258595 + 273 100 -1098.997142 -1099.673012 0.006758695638 34.3263521 32.03167218 0.6352156539 + 274 100 -1123.75073 -1121.31506 0.02435669988 23.6989518 20.81076453 0.4839989219 # Surface.xyz config # atoms energy DFT energy energy error force DFT force force error - 275 24 -279.9930005 -279.911828 0.003382185713 0.2807270427 0.002753093533 0.01162915239 - 276 48 -551.0944517 -555.359452 0.08885417361 6.531048693 0.003020630398 0.1946214819 - 277 40 -458.2093418 -459.216162 0.02517050621 5.604002003 5.0461364 0.1096924872 - 278 40 -459.8569274 -461.144076 0.03217871397 2.687848612 0.005582740008 0.08164260538 - 279 24 -279.896271 -279.635146 0.01088020901 1.236335059 1.288799837 0.008642248364 - 280 30 -346.9676134 -346.592525 0.0125029468 1.328224335 0.008446203407 0.08667751971 - 281 30 -345.8876968 -345.744506 0.004773028224 3.991628213 3.124961367 0.08608541838 + 275 24 -279.9932114 -279.911828 0.003390976374 0.2807296895 0.002753093533 0.0116292369 + 276 48 -551.0948566 -555.359452 0.08884573832 6.531041263 0.003020630398 0.1946213156 + 277 40 -458.2096687 -459.216162 0.02516233339 5.603993748 5.0461364 0.1096924818 + 278 40 -459.8572531 -461.144076 0.03217057273 2.68784567 0.005582740008 0.08164231274 + 279 24 -279.8964828 -279.635146 0.01088903218 1.236329378 1.288799837 0.008642179676 + 280 30 -346.9678614 -346.592525 0.01251121193 1.32822653 0.008446203407 0.08667768322 + 281 30 -345.8879465 -345.744506 0.004781349485 3.991621312 3.124961367 0.08608530356 # Volume_A15.xyz config # atoms energy DFT energy energy error force DFT force force error - 282 8 -66.46730818 -66.990732 0.06542797708 4.995034662e-15 0 8.273908179e-16 - 283 8 -72.67688678 -72.957807 0.03511502792 1.595285974e-14 0 2.868582108e-15 - 284 8 -94.20689135 -94.145745 0.007643293569 1.369954562e-14 0 2.071514045e-15 - 285 8 -94.43959931 -94.554682 0.01438533645 4.783609282e-15 0 7.331864199e-16 - 286 8 -79.39843481 -79.438363 0.004991023793 1.151737276e-14 0 1.937107882e-15 - 287 8 -69.38881649 -69.627817 0.02987506376 4.228527515e-15 0 7.199825227e-16 - 288 8 -83.05446756 -82.604907 0.05619507032 5.411276291e-15 0 8.138744308e-16 - 289 8 14.36913962 14.89048 0.0651675472 5.157466919e-14 0 7.706671672e-15 - 290 8 -94.13370639 -94.367599 0.02923657602 1.683119833e-14 0 2.567167355e-15 - 291 8 -89.38604871 -89.248227 0.01722771325 4.977199781e-15 0 7.390644809e-16 - 292 8 -87.49613315 -87.211997 0.03551701909 9.952338837e-15 0 1.316510558e-15 - 293 8 -93.42132543 -93.66897 0.03095557141 2.8562518e-15 0 4.642256667e-16 - 294 8 -8.052202006 -7.989166 0.007879500768 8.174634396e-14 0 1.240473427e-14 - 295 8 -85.37693467 -84.982834 0.04926258433 2.831311053e-15 0 5.157911135e-16 - 296 8 -92.37316601 -92.536373 0.02040087413 2.100002905e-14 0 3.36854387e-15 - 297 8 -26.57148801 -26.77612 0.02557899887 4.634989537e-14 0 7.01926838e-15 - 298 8 -77.90862144 -77.544107 0.04556430478 8.230827327e-15 0 1.117198059e-15 - 299 8 -80.55559422 -80.114217 0.0551721519 8.779457449e-15 0 1.115933156e-15 - 300 8 -41.83480737 -42.143041 0.03852920382 2.922898526e-14 0 4.818527239e-15 - 301 8 -91.02064653 -91.040671 0.002503058593 4.602852652e-15 0 7.778789187e-16 - 302 8 -84.76860696 -84.499231 0.03367199521 3.497631141e-14 0 6.588805022e-15 - 303 8 -60.71230661 -61.825173 0.1391082987 1.530720138e-14 0 2.761896614e-15 - 304 8 -91.58119533 -91.156873 0.05304029108 3.262241541e-15 0 5.122674565e-16 - 305 8 -54.28632784 -54.658744 0.04655202024 9.354138792e-14 0 1.631806886e-14 - 306 8 -72.29250988 -72.277255 0.001906859504 2.205457868e-15 0 3.904573424e-16 - 307 8 -75.14362522 -74.923334 0.02753640308 3.701535352e-15 0 6.225037124e-16 - 308 8 -64.41770167 -64.798066 0.04754554182 1.127764265e-14 0 1.802811372e-15 - 309 8 -93.30049446 -93.048342 0.03151905797 7.681702715e-15 0 1.381866773e-15 - 310 8 -63.56337379 -64.38702 0.1029557758 4.650514189e-15 0 7.119955667e-16 - 311 8 -88.81213089 -88.352871 0.05740748614 1.06022414e-14 0 1.834397796e-15 + 282 8 -66.46733144 -66.990732 0.06542507042 6.292374112e-15 0 1.058325881e-15 + 283 8 -72.67704041 -72.957807 0.03509582404 2.122626763e-14 0 3.04436742e-15 + 284 8 -94.20694875 -94.145745 0.007650469047 1.612695049e-14 0 2.109719362e-15 + 285 8 -94.43965931 -94.554682 0.01437783605 4.636893866e-15 0 7.740330451e-16 + 286 8 -79.39856373 -79.438363 0.004974908255 2.509221988e-14 0 3.755965446e-15 + 287 8 -69.38884282 -69.627817 0.02987177293 3.839355742e-15 0 6.166941957e-16 + 288 8 -83.0545189 -82.604907 0.056201488 6.106237477e-15 0 7.773006775e-16 + 289 8 14.36893927 14.89048 0.06519259094 6.490312295e-14 0 9.763168283e-15 + 290 8 -94.13376996 -94.367599 0.0292286297 1.450973295e-14 0 2.197714568e-15 + 291 8 -89.38611386 -89.248227 0.01723585771 5.333821949e-15 0 7.775897981e-16 + 292 8 -87.49619464 -87.211997 0.03552470525 8.204896556e-15 0 1.105597095e-15 + 293 8 -93.42139186 -93.66897 0.03094726694 2.914289253e-15 0 4.358532721e-16 + 294 8 -8.052408096 -7.989166 0.007905261965 5.820471529e-14 0 9.589736593e-15 + 295 8 -85.37699143 -84.982834 0.04926967816 2.25308193e-15 0 3.282964178e-16 + 296 8 -92.37323383 -92.536373 0.02039239617 1.781730319e-14 0 2.869088069e-15 + 297 8 -26.57169321 -26.77612 0.02555334914 3.722568957e-14 0 6.12999234e-15 + 298 8 -77.90866149 -77.544107 0.04556931099 4.718403291e-15 0 7.82035027e-16 + 299 8 -80.55563987 -80.114217 0.05517785882 7.690247523e-15 0 1.19775428e-15 + 300 8 -41.83500694 -42.143041 0.03850425696 4.320621035e-14 0 7.022862534e-15 + 301 8 -91.0207139 -91.040671 0.002494637097 4.870503311e-15 0 7.04659132e-16 + 302 8 -84.76871066 -84.499231 0.03368495759 3.263017465e-14 0 5.995312753e-15 + 303 8 -60.71232596 -61.825173 0.1391058795 1.525739923e-14 0 2.740212571e-15 + 304 8 -91.58126104 -91.156873 0.05304850544 2.371424987e-15 0 3.691753572e-16 + 305 8 -54.28651746 -54.658744 0.04652831778 9.1927999e-14 0 1.619696287e-14 + 306 8 -72.29254008 -72.277255 0.001910634789 2.067690874e-15 0 3.0939516e-16 + 307 8 -75.14366005 -74.923334 0.02754075605 3.276487179e-15 0 5.435466891e-16 + 308 8 -64.41787607 -64.798066 0.04752374092 9.567991212e-15 0 1.517593921e-15 + 309 8 -93.30055253 -93.048342 0.03152631678 9.16253879e-15 0 1.539729433e-15 + 310 8 -63.56339475 -64.38702 0.1029531559 2.741410705e-15 0 4.813044494e-16 + 311 8 -88.81221251 -88.352871 0.05741768908 1.347569279e-14 0 2.119524897e-15 # Volume_BCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 312 2 -16.38921524 -16.763625 0.1872048792 1.091415444e-15 0 3.538835891e-16 - 313 2 16.19624649 16.314145 0.05894925735 1.173445822e-13 0 4.623327184e-14 - 314 2 -21.24230445 -21.209071 0.0166167252 3.58522766e-15 0 1.320703051e-15 - 315 2 -15.80560305 -15.780524 0.01253952506 2.124997331e-14 0 8.053381457e-15 - 316 2 -19.05541566 -19.002205 0.02660533035 6.075933654e-15 0 2.014708381e-15 - 317 2 -22.67415824 -22.620568 0.02679512237 1.10144969e-15 0 3.6429193e-16 - 318 2 4.042473605 4.096885 0.02720569762 1.990243398e-14 0 6.927329081e-15 - 319 2 56.21038668 56.26276 0.02618665979 2.330055887e-13 0 7.460626361e-14 - 320 2 -22.55810417 -22.585113 0.01350441546 3.090418514e-15 0 1.128726742e-15 - 321 2 -21.75997641 -21.795501 0.0177622946 1.233796996e-15 0 3.885780586e-16 - 322 2 33.30762745 33.110078 0.09877472401 3.266445465e-14 0 1.196323133e-14 - 323 2 -20.82156898 -20.885998 0.03221450902 1.524284057e-15 0 5.181040782e-16 - 324 2 -23.55238606 -23.601336 0.02447496979 1.337109936e-15 0 4.861878767e-16 - 325 2 -23.17147422 -23.207313 0.01791939183 1.137777477e-15 0 3.423019966e-16 - 326 2 -19.78175681 -19.898089 0.05816609282 4.65469206e-15 0 1.88622266e-15 - 327 2 -23.45028364 -23.405474 0.02240481792 9.704285623e-16 0 2.486436982e-16 - 328 2 -4.653024677 -4.781324 0.06414966149 5.862363435e-15 0 2.087450583e-15 - 329 2 -18.67535879 -18.864936 0.09478860351 8.772694032e-16 0 3.191891196e-16 - 330 2 -17.53441811 -17.813086 0.1393339454 9.231597914e-16 0 3.307539428e-16 - 331 2 -11.04838015 -11.197201 0.07441042436 7.148644112e-15 0 2.102484853e-15 - 332 2 -23.68490966 -23.696705 0.005897672108 1.154186372e-15 0 3.700743415e-16 + 312 2 -16.3892208 -16.763625 0.1872021017 8.055096513e-16 0 2.752427915e-16 + 313 2 16.19621342 16.314145 0.05896578873 7.035458691e-14 0 2.798745032e-14 + 314 2 -21.24233305 -21.209071 0.01663102623 2.234837888e-15 0 7.898812933e-16 + 315 2 -15.80564436 -15.780524 0.01256018007 2.059777585e-14 0 7.852840195e-15 + 316 2 -19.0554496 -19.002205 0.02662229766 4.707323882e-15 0 1.629118937e-15 + 317 2 -22.67418212 -22.620568 0.02680706246 2.614416478e-15 0 1.023486851e-15 + 318 2 4.042432039 4.096885 0.02722648067 2.582921959e-14 0 7.72530188e-15 + 319 2 56.21033325 56.26276 0.02621337524 6.437757669e-14 0 1.684080844e-14 + 320 2 -22.55812404 -22.585113 0.01349447872 2.934881443e-15 0 1.170360105e-15 + 321 2 -21.75999407 -21.795501 0.01775346695 5.389157964e-16 0 1.989149586e-16 + 322 2 33.307593 33.110078 0.09875749949 3.226078415e-14 0 9.46233832e-15 + 323 2 -20.82158372 -20.885998 0.03220713949 1.149094239e-15 0 3.60822483e-16 + 324 2 -23.55240649 -23.601336 0.02446475277 1.645341111e-15 0 6.113228774e-16 + 325 2 -23.17149512 -23.207313 0.01790894248 2.937606127e-15 0 9.697459967e-16 + 326 2 -19.78176848 -19.898089 0.05816026146 3.206835173e-15 0 1.246687938e-15 + 327 2 -23.45030426 -23.405474 0.02241513077 1.103507767e-15 0 4.157553931e-16 + 328 2 -4.65307453 -4.781324 0.06412473479 1.483484967e-14 0 3.771288837e-15 + 329 2 -18.6753677 -18.864936 0.0947841498 9.922375661e-16 0 3.515706245e-16 + 330 2 -17.53442493 -17.813086 0.1393305363 3.703055658e-16 0 1.20274161e-16 + 331 2 -11.04842926 -11.197201 0.07438586763 1.150235279e-14 0 3.454123561e-15 + 332 2 -23.68492926 -23.696705 0.005887869384 2.123939382e-15 0 6.813126452e-16 # Volume_FCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 333 4 -19.13347922 -19.075994 0.01437130614 6.826739108e-15 0 1.496343558e-15 - 334 4 -35.26070621 -34.873619 0.09677180221 1.160828265e-15 0 2.631177972e-16 - 335 4 -43.93366453 -43.950003 0.0040846187 1.409628014e-15 0 3.303202619e-16 - 336 4 -41.03690481 -40.991909 0.01124895326 4.635916538e-15 0 1.162084029e-15 - 337 4 -43.42242783 -43.453929 0.007875292488 2.318093505e-14 0 6.673450437e-15 - 338 4 -42.67380781 -42.686077 0.003067297971 1.361177999e-15 0 2.956980725e-16 - 339 4 -33.58853812 -33.224653 0.09097127959 5.518847642e-16 0 1.08275657e-16 - 340 4 -27.01163658 -26.862709 0.03723189534 4.704368988e-15 0 9.857137632e-16 - 341 4 -25.59009147 -25.519883 0.01755211774 1.130986493e-15 0 2.856511324e-16 - 342 4 3.441881801 3.463071 0.005297299864 1.989984038e-14 0 4.603297678e-15 - 343 4 -31.90721821 -31.59595 0.07781705319 1.323470098e-15 0 3.293083399e-16 - 344 4 -45.06026255 -45.100466 0.01005086184 2.919646617e-15 0 6.914582488e-16 - 345 4 -46.03951745 -46.052258 0.003185137115 1.11931478e-15 0 2.630997272e-16 - 346 4 -30.24296845 -30.001189 0.06044486315 7.064926245e-16 0 1.594499995e-16 - 347 4 -22.95808404 -22.8504 0.02692101106 5.437085264e-16 0 1.259842924e-16 - 348 4 -9.129806462 -9.164691 0.008721134552 1.523379766e-14 0 3.544907423e-15 - 349 4 -24.21762174 -24.150343 0.01681968425 4.254990621e-16 0 7.777343584e-17 - 350 4 -46.44757243 -46.426795 0.00519435833 1.723920676e-15 0 4.706883031e-16 - 351 4 -28.62071021 -28.451145 0.04239130145 5.542529259e-15 0 1.58199553e-15 - 352 4 40.31514224 40.341566 0.006605938954 4.828176926e-14 0 9.961761651e-15 - 353 4 19.51200512 19.617912 0.02647671976 4.8417352e-14 0 1.10333971e-14 - 354 4 -27.06317232 -26.954384 0.02719707904 1.225579373e-15 0 2.795796002e-16 - 355 4 -46.36817163 -46.323696 0.01111890855 3.349394815e-15 0 8.662052557e-16 - 356 4 -45.87280132 -45.828947 0.01096358026 1.389391137e-15 0 2.723515857e-16 - 357 4 -38.47137851 -38.16029 0.07777212715 3.37383202e-15 0 7.929131888e-16 - 358 4 -33.06764734 -32.919741 0.03697658594 1.702490143e-14 0 4.757190012e-15 - 359 4 -41.34512954 -41.272675 0.01811363569 7.698716677e-15 0 2.185584432e-15 - 360 4 -39.95828656 -39.753322 0.051241139 7.845705938e-16 0 2.019362391e-16 - 361 4 -37.66196899 -37.547435 0.02863349691 3.873442429e-15 0 9.326307088e-16 - 362 4 -36.8970807 -36.52595 0.09278267608 1.508722078e-15 0 3.701466217e-16 - 363 4 -45.03333642 -45.016087 0.004312354579 1.937613906e-15 0 4.039014493e-16 + 333 4 -19.13357869 -19.075994 0.0143961719 1.329315554e-14 0 3.314406041e-15 + 334 4 -35.26072233 -34.873619 0.09677583338 8.730748016e-16 0 1.864285636e-16 + 335 4 -43.93369385 -43.950003 0.004077287669 1.683392501e-15 0 4.196585209e-16 + 336 4 -41.03696405 -40.991909 0.01126376229 4.25983607e-15 0 9.834436506e-16 + 337 4 -43.42248008 -43.453929 0.007862229828 1.245785098e-14 0 3.495848687e-15 + 338 4 -42.6738357 -42.686077 0.003060325446 9.389737656e-16 0 2.211411031e-16 + 339 4 -33.58855193 -33.224653 0.09097473132 1.317966364e-15 0 2.933128277e-16 + 340 4 -27.01173058 -26.862709 0.03725539489 3.682944582e-15 0 8.583276343e-16 + 341 4 -25.59010086 -25.519883 0.01755446476 8.917491094e-16 0 2.116362641e-16 + 342 4 3.441783426 3.463071 0.005321893397 1.201108661e-14 0 2.756746654e-15 + 343 4 -31.90723019 -31.59595 0.07782004868 6.177491325e-16 0 1.377659561e-16 + 344 4 -45.06031163 -45.100466 0.01003859173 1.940993631e-15 0 4.85281191e-16 + 345 4 -46.03956301 -46.052258 0.003173747018 8.500640653e-16 0 2.15105711e-16 + 346 4 -30.24297915 -30.001189 0.06044753861 5.520708064e-16 0 1.488248182e-16 + 347 4 -22.95809298 -22.8504 0.02692324581 9.73562068e-16 0 2.416325242e-16 + 348 4 -9.129907371 -9.164691 0.008695907282 1.849442755e-14 0 4.342428471e-15 + 349 4 -24.21763099 -24.150343 0.0168219966 5.015361281e-16 0 1.142026288e-16 + 350 4 -46.44761394 -46.426795 0.005204734586 9.86592618e-16 0 2.474872159e-16 + 351 4 -28.62072013 -28.451145 0.04239378371 6.055618828e-15 0 1.747227941e-15 + 352 4 40.31504594 40.341566 0.006630014132 5.440501363e-14 0 1.246578163e-14 + 353 4 19.5119097 19.617912 0.02650057603 2.813519851e-14 0 6.891206413e-15 + 354 4 -27.06318186 -26.954384 0.02719946611 1.476961946e-16 0 3.252606517e-17 + 355 4 -46.36820911 -46.323696 0.01112827654 3.733640788e-15 0 9.517849472e-16 + 356 4 -45.87283527 -45.828947 0.01097206759 1.868341477e-15 0 4.319461455e-16 + 357 4 -38.47140009 -38.16029 0.07777752238 2.095032516e-15 0 4.581115579e-16 + 358 4 -33.06773158 -32.919741 0.03699764463 5.395787589e-15 0 1.225293015e-15 + 359 4 -41.34515588 -41.272675 0.01812021982 6.360031364e-15 0 1.717708278e-15 + 360 4 -39.95831076 -39.753322 0.05124718962 3.27319922e-15 0 8.271183799e-16 + 361 4 -37.6620403 -37.547435 0.02865132425 4.356903402e-15 0 1.070541225e-15 + 362 4 -36.8970995 -36.52595 0.09278737396 7.486954785e-16 0 1.718821844e-16 + 363 4 -45.03336765 -45.016087 0.004320162589 1.632167385e-15 0 3.625572065e-16 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod index 120aa5fb57..bdd20d09cc 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod @@ -2,19 +2,19 @@ --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496 -Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834 -Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038 -Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013 -Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208 -GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750 -GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078 -Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188 -Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185 -Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.011318 0.011365 0.113224 0.141496 +Displaced_BCC.xyz 9 486 0.012168 0.013991 0.240351 0.311835 +Displaced_FCC.xyz 9 432 0.001467 0.001613 0.082874 0.104039 +Elastic_BCC.xyz 100 200 0.004433 0.004765 0.000010 0.000013 +Elastic_FCC.xyz 100 400 0.002865 0.002924 0.000147 0.000208 +GSF_110.xyz 22 528 0.005795 0.006855 0.047304 0.097750 +GSF_112.xyz 22 660 0.010595 0.011570 0.123316 0.191077 +Liquid.xyz 3 300 0.013227 0.015409 0.567180 0.757189 +Surface.xyz 7 236 0.025393 0.037552 0.096037 0.295185 +Volume_A15.xyz 30 240 0.039261 0.048655 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.049805 0.067606 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.030077 0.041763 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.012915 0.025804 0.122413 0.259832 +All files 363 4224 0.012916 0.025804 0.122413 0.259832 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/potentials/Ta_coeff.pod b/potentials/Ta_coeff.pod index 688b572c5f..9af4c6dbf5 100644 --- a/potentials/Ta_coeff.pod +++ b/potentials/Ta_coeff.pod @@ -1,33 +1,33 @@ POD_coefficients: 32 --4.4439261 -4.2507782 --2.3176357 --3.9221278 -0.83911958 --0.79841449 -0.26378942 --21.611635 --15.666046 --39.299445 -8.1344788 --42.618961 -2.838967 -3.786086 -5.3302525 -0.06845904 -2.964141 -0.0931991 --0.18687412 --0.24053991 --0.16710194 -0.53880268 -0.022340165 --0.0016838398 -0.024818838 --0.0051259437 -0.076934015 --0.058872357 --0.055300488 --0.12649098 -0.11729161 -0.0026962162 +-4.443926 +4.25078 +-2.317635 +-3.922128 +0.83912 +-0.798415 +0.263789 +-21.611636 +-15.666045 +-39.299448 +8.134479 +-42.61896 +2.838967 +3.786086 +5.330253 +0.068459 +2.964141 +0.093199 +-0.186874 +-0.24054 +-0.167102 +0.538803 +0.02234 +-0.001684 +0.024819 +-0.005126 +0.076934 +-0.058872 +-0.0553 +-0.126491 +0.117292 +0.002696 diff --git a/potentials/Ta_param.pod b/potentials/Ta_param.pod index de428ae543..749836b897 100644 --- a/potentials/Ta_param.pod +++ b/potentials/Ta_param.pod @@ -33,3 +33,6 @@ quadratic_pod_potential 0 # Add the following basename to the name of output files basename_for_output_files Ta + +# number of digits after the decimal point +precision_for_pod_coefficients 6 diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index 90c1c78abc..e0fb8546fe 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -24,6 +24,7 @@ #include "error.h" #include "force.h" #include "math_const.h" +#include "math_special.h" #include "memory.h" #include "modify.h" #include "neigh_list.h" @@ -39,6 +40,7 @@ #include using namespace LAMMPS_NS; +using MathSpecial::powint; #define MAXLINE 1024 @@ -1254,22 +1256,26 @@ void FitPOD::least_squares_fit(datastruct data) int nrhs=1, info; char chu = 'U'; DPOSV(&chu, &nd, &nrhs, desc.A, &nd, desc.c, &nd, &info); + + // rounding the coefficients up to prec digits after the decimal point + + int prec = utils::inumeric(FLERR,podptr->pod.precision,false,lmp); + double p = powint(10.0, prec); + for (int count = 0; count < nd; count++) + desc.c[count] = roundf(desc.c[count] * p) / p; } MPI_Bcast(desc.c, nd, MPI_DOUBLE, 0, world); - if (comm->me == 0) { - - podptr->print_matrix( "POD coefficient vector:", 1, nd, desc.c, 1); - + if (comm->me == 0) { // save coefficients into a text file std::string filename = podptr->pod.filenametag + "_coefficients" + ".pod"; - FILE *fp = fopen(filename.c_str(), "w"); + FILE *fp = fopen(filename.c_str(), "w"); fmt::print(fp, "POD_coefficients: {}\n", nd); for (int count = 0; count < nd; count++) { - fmt::print(fp, "{:.8}\n", desc.c[count]); + fmt::print(fp, "{} \n", desc.c[count]); } fclose(fp); utils::logmesg(lmp, "**************** End of Least-Squares Fitting ****************\n"); diff --git a/src/ML-POD/mlpod.cpp b/src/ML-POD/mlpod.cpp index 03f1dba189..11f92adec9 100644 --- a/src/ML-POD/mlpod.cpp +++ b/src/ML-POD/mlpod.cpp @@ -38,11 +38,11 @@ using MathSpecial::powint; #define MAXLINE 1024 MLPOD::podstruct::podstruct() : - filenametag("pod"), twobody{5, 10, 10}, threebody{4, 8, 8, 5}, fourbody{0, 0, 0, 0}, pbc(nullptr), - elemindex(nullptr), quadratic22{0, 0}, quadratic23{0, 0}, quadratic24{0, 0}, quadratic33{0, 0}, - quadratic34{0, 0}, quadratic44{0, 0}, cubic234{0, 0, 0}, cubic333{0, 0, 0}, cubic444{0, 0, 0}, - besselparams(nullptr), coeff(nullptr), Phi2(nullptr), Phi3(nullptr), Phi4(nullptr), - Lambda2(nullptr), Lambda3(nullptr), Lambda4(nullptr) + filenametag("pod"), precision("8"), twobody{5, 10, 10}, threebody{4, 8, 8, 5}, + fourbody{0, 0, 0, 0}, pbc(nullptr), elemindex(nullptr), quadratic22{0, 0}, quadratic23{0, 0}, + quadratic24{0, 0}, quadratic33{0, 0}, quadratic34{0, 0}, quadratic44{0, 0}, cubic234{0, 0, 0}, + cubic333{0, 0, 0}, cubic444{0, 0, 0}, besselparams(nullptr), coeff(nullptr), Phi2(nullptr), + Phi3(nullptr), Phi4(nullptr), Lambda2(nullptr), Lambda3(nullptr), Lambda4(nullptr) { } @@ -520,6 +520,8 @@ void MLPOD::read_pod(const std::string &pod_file) if (keywd == "basename_for_output_files") pod.filenametag = words[1]; + if (keywd == "precision_for_pod_coefficients") pod.precision = words[1]; + if (keywd == "pbc") { if (words.size() != 4) error->one(FLERR,"Improper POD file.", utils::getsyserror()); diff --git a/src/ML-POD/mlpod.h b/src/ML-POD/mlpod.h index 171cd79876..a22e833cf0 100644 --- a/src/ML-POD/mlpod.h +++ b/src/ML-POD/mlpod.h @@ -160,6 +160,7 @@ class MLPOD : protected Pointers { std::vector species; std::string filenametag; + std::string precision; int twobody[3]; int threebody[4]; int fourbody[4];