diff --git a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod index 95c4876fd5..78d95cbc04 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod @@ -1,33 +1,33 @@ POD_coefficients: 32 --4.44393 -4.25078 --2.31764 --3.92213 -0.83912 --0.79841 -0.26379 --21.61164 --15.66605 --39.29945 -8.13448 --42.61896 -2.83897 -3.78609 -5.33025 -0.06846 -2.96414 -0.0932 --0.18687 --0.24054 --0.1671 -0.5388 -0.02234 --0.00168 -0.02482 --0.00513 -0.07693 --0.05887 --0.0553 --0.12649 -0.11729 -0.0027 +-4.44242 +4.10218 +-2.36987 +-3.92184 +0.83796 +-0.79457 +0.26230 +-21.24294 +-15.38460 +-38.44056 +8.29872 +-42.54514 +2.79976 +3.76109 +5.23499 +0.04878 +2.96006 +0.09101 +-0.19257 +-0.24326 +-0.16735 +0.53738 +0.02236 +-0.00154 +0.02488 +-0.00565 +0.07672 +-0.05894 +-0.05604 +-0.12664 +0.11723 +0.00262 diff --git a/examples/PACKAGES/pod/Ta/Ta_param.pod b/examples/PACKAGES/pod/Ta/Ta_param.pod deleted file mode 120000 index af62a1734c..0000000000 --- a/examples/PACKAGES/pod/Ta/Ta_param.pod +++ /dev/null @@ -1 +0,0 @@ -../../../../potentials/Ta_param.pod \ No newline at end of file diff --git a/examples/PACKAGES/pod/Ta/Ta_param.pod b/examples/PACKAGES/pod/Ta/Ta_param.pod new file mode 100644 index 0000000000..888dcb1b34 --- /dev/null +++ b/examples/PACKAGES/pod/Ta/Ta_param.pod @@ -0,0 +1,38 @@ +# DATE: 2022-11-30 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362 +# chemical element symbols +species Ta + +# periodic boundary conditions +pbc 1 1 1 + +# inner cut-off radius +rin 1.0 + +# outer cut-off radius +rcut 5.0 + +# polynomial degrees for radial basis functions +bessel_polynomial_degree 3 +inverse_polynomial_degree 6 + +# one-body potential +onebody 1 + +# two-body linear POD potential +twobody_number_radial_basis_functions 6 + +# three-body linear POD potential +threebody_number_radial_basis_functions 5 +threebody_number_angular_basis_functions 5 + +# four-body linear SNAP potential +fourbody_snap_twojmax 0 + +# quadratic POD potential +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 5 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod index cf6d98e281..40ef667d99 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 -753.4363763 -754.220443 0.01225104241 7.736074466 8.398670477 0.1147089857 - 2 64 -752.9867154 -753.865255 0.01372718098 8.84935292 9.134430545 0.1287042287 - 3 64 -753.3181871 -754.0221 0.01099863906 8.322611231 9.017261102 0.115430297 - 4 64 -753.5928861 -754.279613 0.01073010728 7.708788918 8.381725092 0.105770815 - 5 64 -753.0498809 -753.777209 0.01136450134 8.902310721 9.478314477 0.1190277745 - 6 64 -753.346601 -754.048643 0.01096940651 7.810377726 8.465317938 0.1127370939 - 7 64 -753.6464225 -754.317603 0.01048719607 7.444955414 8.127690491 0.1022631531 - 8 64 -753.324871 -753.969161 0.01006703108 8.52937359 9.425464952 0.1063661025 - 9 64 -753.3925046 -754.141988 0.01171067812 8.170072438 8.821346913 0.1139529987 + 1 64 -753.4412087 -754.220443 0.01217553583 7.734608745 8.398670477 0.1147177498 + 2 64 -752.99206 -753.865255 0.01364367198 8.845831288 9.134430545 0.1288756422 + 3 64 -753.3230789 -754.0221 0.01092220423 8.320493889 9.017261102 0.1155421192 + 4 64 -753.5972757 -754.279613 0.01066151981 7.709417667 8.381725092 0.1058659745 + 5 64 -753.0554721 -753.777209 0.01127713914 8.898275628 9.478314477 0.1191609044 + 6 64 -753.3515905 -754.048643 0.01089144587 7.808950562 8.465317938 0.112814223 + 7 64 -753.6515992 -754.317603 0.01040630951 7.441773665 8.127690491 0.1024025638 + 8 64 -753.3305668 -753.969161 0.009978034202 8.524333378 9.425464952 0.1066300005 + 9 64 -753.3982699 -754.141988 0.01162059606 8.165654673 8.821346913 0.114164187 # Displaced_BCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 10 54 -631.7226788 -631.019667 0.01301873788 15.43151224 16.625876 0.2644421514 - 11 54 -632.2688401 -631.719595 0.01017120506 14.52033148 15.58666626 0.223427771 - 12 54 -631.9404505 -631.386255 0.01026288026 15.21486736 15.92378883 0.2259633311 - 13 54 -633.0685916 -632.575826 0.009125289789 13.38732336 14.55977162 0.2046833339 - 14 54 -630.8905396 -630.450212 0.00815421491 16.55222659 16.96340726 0.2363410649 - 15 54 -632.0690928 -631.669379 0.007402108206 15.24364007 16.05757315 0.227754642 - 16 54 -632.7996994 -632.431277 0.006822636886 14.21158446 14.69810718 0.2025123264 - 17 54 -631.6772591 -630.960068 0.01328131674 14.7124613 15.99073148 0.2281475727 - 18 54 -625.0354794 -623.378198 0.03069039683 23.40233291 24.67640432 0.349866149 + 10 54 -631.72742 -631.019667 0.01310653758 15.42892813 16.625876 0.2648110113 + 11 54 -632.2725892 -631.719595 0.01024063299 14.517882 15.58666626 0.2236637 + 12 54 -631.9431698 -631.386255 0.0103132362 15.21539051 15.92378883 0.2259171688 + 13 54 -633.0728554 -632.575826 0.009204247517 13.38472948 14.55977162 0.2050161943 + 14 54 -630.8933737 -630.450212 0.008206698187 16.5539163 16.96340726 0.2366453144 + 15 54 -632.0739208 -631.669379 0.007491515368 15.23887639 16.05757315 0.2280333829 + 16 54 -632.8030856 -632.431277 0.006885343529 14.21127986 14.69810718 0.2026063601 + 17 54 -631.6814096 -630.960068 0.01335817744 14.70924476 15.99073148 0.2283605144 + 18 54 -625.0410284 -623.378198 0.03079315631 23.3922442 24.67640432 0.3504654117 # Displaced_FCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 19 48 -555.9672245 -555.899463 0.001411697939 6.076703938 6.084617063 0.07096718832 - 20 48 -555.9486911 -555.922478 0.0005461060587 6.276799562 6.297071211 0.09303412425 - 21 48 -555.8325736 -555.800269 0.0006730132329 6.149372029 6.021098636 0.08156313063 - 22 48 -556.26195 -556.196151 0.001370812479 5.061977285 5.127955094 0.08671029328 - 23 48 -555.6253611 -555.488929 0.002842335788 6.842715679 7.050223459 0.0814031142 - 24 48 -556.1069377 -556.027926 0.001646078039 5.657585198 5.611881174 0.07971591151 - 25 48 -556.0559313 -555.968399 0.001823590546 5.876506138 5.979217189 0.0748086465 - 26 48 -556.0061027 -556.047132 0.0008547772673 5.749712843 5.544452585 0.08230153783 - 27 48 -555.8230735 -555.747848 0.001567198835 6.360748524 6.47892568 0.09531190453 + 19 48 -555.9696753 -555.899463 0.001462755209 6.079460739 6.084617063 0.07083484602 + 20 48 -555.9506355 -555.922478 0.0005866147534 6.281121222 6.297071211 0.09285822043 + 21 48 -555.8344979 -555.800269 0.0007131011572 6.153574449 6.021098636 0.08137696887 + 22 48 -556.2639568 -556.196151 0.001412620438 5.066504182 5.127955094 0.08649299677 + 23 48 -555.6269121 -555.488929 0.00287464767 6.848109847 7.050223459 0.08116202327 + 24 48 -556.1089332 -556.027926 0.001687649392 5.662035844 5.611881174 0.07953916351 + 25 48 -556.0580873 -555.968399 0.001868505772 5.879931336 5.979217189 0.07470196871 + 26 48 -556.0083267 -556.047132 0.000808444053 5.752828612 5.544452585 0.08224848509 + 27 48 -555.82441 -555.747848 0.00159504071 6.367423657 6.47892568 0.09497869872 # Elastic_BCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 28 2 -23.68344352 -23.689367 0.002961741593 0.0006476764006 0.0006222748589 7.474818078e-06 - 29 2 -23.68272439 -23.689888 0.003581805527 0.0006432834417 0.0006166052222 7.128766398e-06 - 30 2 -23.68284576 -23.689996 0.003575122138 0.0009102032503 0.0008810425642 1.137503603e-05 - 31 2 -23.68099203 -23.690957 0.004982482643 1.042577979e-06 0 4.159563869e-07 - 32 2 -23.67911034 -23.690521 0.005705331869 0.0006251649154 0.0005982273815 7.344864397e-06 - 33 2 -23.6777679 -23.69038 0.006306050873 0.0006209620647 0.0005925723585 7.869117762e-06 - 34 2 -23.68406353 -23.689202 0.00256923652 0.0006510607098 0.0006279363025 6.90450806e-06 - 35 2 -23.68160743 -23.690482 0.004437284288 0.0009007781335 0.0008640138888 1.283344021e-05 - 36 2 -23.68292156 -23.689902 0.003490218341 0.0006422875499 0.0006152154094 8.36838708e-06 - 37 2 -23.68055033 -23.690563 0.005006335938 0.0006308933245 0.0006038725031 7.235353069e-06 - 38 2 -23.68328707 -23.690207 0.003459964731 0.001116397609 0.00107369735 1.743404846e-05 - 39 2 -23.68360317 -23.689285 0.00284091658 0.0009201961373 0.000890013483 1.081722249e-05 - 40 2 -23.68335346 -23.689768 0.003207271137 0.001118481889 0.001080249045 1.561789999e-05 - 41 2 -23.68215343 -23.68968 0.003763286917 0.0009056907796 0.0008680034562 1.294566037e-05 - 42 2 -23.68250841 -23.690074 0.003782796708 0.001434329223 0.001373818765 2.364788285e-05 - 43 2 -23.6846042 -23.688108 0.001751900647 0.0006578079483 0.0006336134468 7.712159768e-06 - 44 2 -23.68396239 -23.689241 0.002639303023 0.0009210196347 0.0008880101351 1.144090583e-05 - 45 2 -23.68375713 -23.68952 0.002881437157 0.0009167594893 0.0008860011287 1.070933374e-05 - 46 2 -23.68515622 -23.686278 0.0005608886047 0.0006658947741 0.0006406777661 8.370195802e-06 - 47 2 -23.67620652 -23.690097 0.006945239116 0.0008723186039 0.0008410160522 1.077355546e-05 - 48 2 -23.67826404 -23.690811 0.006273479065 0.000879979135 0.0008500070588 1.056705693e-05 - 49 2 -23.67972814 -23.690266 0.005268927888 0.001090232687 0.001044322747 1.875153916e-05 - 50 2 -23.68200877 -23.690597 0.004294114684 0.001104101058 0.001050833003 2.174723656e-05 - 51 2 -23.68041634 -23.690673 0.005128331891 0.0006301911934 0.0006038907186 7.631430061e-06 - 52 2 -23.68176688 -23.690551 0.004392059587 0.0009009114296 0.0008590064028 1.44110094e-05 - 53 2 -23.68182688 -23.690693 0.004433060145 0.0008999959141 0.0008590110593 1.470972639e-05 - 54 2 -23.68088398 -23.69021 0.004663011236 0.0008986122691 0.0008730051546 9.199106184e-06 - 55 2 -23.68417541 -23.688943 0.002383793629 0.0009218754517 0.0008800306813 1.575411488e-05 - 56 2 -23.67833578 -23.690136 0.005900109098 0.0006229351605 0.000593996633 8.166593775e-06 - 57 2 -23.68485212 -23.687444 0.00129593892 0.0009334589097 0.000903059245 1.246311901e-05 - 58 2 -23.6835432 -23.689801 0.003128899293 0.0009146987718 0.0008740011442 1.379402416e-05 - 59 2 -23.68139616 -23.690408 0.004505920883 8.676865927e-07 0 3.240716757e-07 - 60 2 -23.6810702 -23.690362 0.004645900842 0.000633575714 0.0006067503605 9.153189397e-06 - 61 2 -23.67220663 -23.688881 0.00833718406 0.0008552132358 0.0008250054545 1.060632869e-05 - 62 2 -23.6790476 -23.690515 0.005733700541 0.001532451627 0.001475779794 2.030662507e-05 - 63 2 -23.67777985 -23.690551 0.006385574343 0.0006218132651 0.0005996599036 7.060977412e-06 - 64 2 -23.68307488 -23.689487 0.003206058273 0.000646020574 0.0006194384554 7.308174717e-06 - 65 2 -23.68331745 -23.68986 0.003271276382 0.0009128495503 0.0008860124153 1.006688631e-05 - 66 2 -23.68368898 -23.689288 0.002799509941 0.001450158154 0.001396479144 1.635107542e-05 - 67 2 -23.67692014 -23.690457 0.006768430356 0.0006177166415 0.0005939831647 6.847853369e-06 - 68 2 -23.67544048 -23.689792 0.007175762201 0.0008684421343 0.0008340587509 1.37117631e-05 - 69 2 -23.67575205 -23.690006 0.00712697409 0.0006136016312 0.0005897694465 7.83931618e-06 - 70 2 -23.67765214 -23.690571 0.006459431364 0.0006197570128 0.0005939781141 7.169887882e-06 - 71 2 -23.68261216 -23.690213 0.00380042042 0.001110567899 0.001084315452 1.072077023e-05 - 72 2 -23.67861905 -23.690617 0.005998973462 0.0006240259412 0.0006024682564 6.388846755e-06 - 73 2 -23.6822275 -23.689761 0.003766752047 0.0009081561133 0.0008790688255 1.176959097e-05 - 74 2 -23.67664575 -23.69027 0.006812127193 7.176999139e-07 0 2.125770107e-07 - 75 2 -23.68155898 -23.690599 0.004520012139 0.0006366186824 0.0006137752031 6.343190194e-06 - 76 2 -23.67989042 -23.69061 0.005359790232 9.683083475e-07 0 3.952533543e-07 - 77 2 -23.67999861 -23.690603 0.005302193822 0.0008909419557 0.0008590331775 1.21017538e-05 - 78 2 -23.68479929 -23.687908 0.001554356054 0.0009326899349 0.0009010105438 1.159529252e-05 - 79 2 -23.67942175 -23.690688 0.00563312455 0.0008876951396 0.0008470064935 1.373507268e-05 - 80 2 -23.68307254 -23.689988 0.003457728025 0.0006441919835 0.0006194465272 7.197769252e-06 - 81 2 -23.68313079 -23.689613 0.003241104782 0.0009115494554 0.0008740732235 1.495113658e-05 - 82 2 -23.68172557 -23.690678 0.004476213757 0.0006364151306 0.0006123757017 7.226478207e-06 - 83 2 -23.68187404 -23.69017 0.00414797754 0.0009027789974 0.0008750051428 9.387757553e-06 - 84 2 -23.68474487 -23.687892 0.001573565677 0.001140520305 0.001112070142 1.161489665e-05 - 85 2 -23.6826232 -23.690132 0.003754398588 0.0009071637883 0.000868018433 1.454739971e-05 - 86 2 -23.68009287 -23.690843 0.005375063015 0.0006295035499 0.0006081134763 5.674884686e-06 - 87 2 -23.6794921 -23.690598 0.005552947569 0.001257413792 0.001217674833 1.196573424e-05 - 88 2 -23.67860785 -23.690656 0.006024072967 0.0006241878667 0.0006024765556 6.89667816e-06 - 89 2 -23.67876212 -23.690254 0.005745939693 0.001083068654 0.001043496047 1.616046209e-05 - 90 2 -23.67952929 -23.690694 0.005582355493 0.0006263947599 0.0006010740387 7.905121054e-06 - 91 2 -23.68193637 -23.690097 0.004080314651 0.0009027680392 0.0008730234819 1.123826603e-05 - 92 2 -23.68467204 -23.688402 0.001864978497 0.0006566026591 0.000632180354 7.526334649e-06 - 93 2 -23.6841607 -23.688669 0.002254150003 0.001131897077 0.001092474256 1.609426134e-05 - 94 2 -23.68008908 -23.690538 0.005224461463 0.0008909318414 0.0008610145179 1.007073348e-05 - 95 2 -23.6828128 -23.689722 0.003454599293 0.0006455738726 0.0006251287867 7.048096335e-06 - 96 2 -23.67886608 -23.690581 0.005857458556 7.440829151e-07 0 2.351695053e-07 - 97 2 -23.6839952 -23.688755 0.002379900773 0.0006510288512 0.0006251143895 8.032306168e-06 - 98 2 -23.67359108 -23.689312 0.007860460633 0.0008603807637 0.0008290597083 1.275836464e-05 - 99 2 -23.68480103 -23.687388 0.001293484218 0.00114426292 0.001120237475 9.809939821e-06 - 100 2 -23.68165833 -23.690664 0.004502833359 0.0006357622601 0.0006109402589 6.040788183e-06 - 101 2 -23.67441872 -23.68941 0.007495637892 0.0006109779652 0.0005883553348 7.480881766e-06 - 102 2 -23.68312567 -23.690035 0.003454666964 0.0009114957286 0.0008810062429 1.060389723e-05 - 103 2 -23.67576193 -23.690015 0.007126537294 0.0008691687819 0.0008450195264 9.417062565e-06 - 104 2 -23.67847387 -23.690752 0.006139063833 0.0006235546642 0.0005996415596 6.799250861e-06 - 105 2 -23.68288745 -23.689825 0.003468775341 0.0009121197517 0.0008800215906 1.102068382e-05 - 106 2 -23.67867372 -23.690562 0.005944140594 0.0008835208865 0.0008560011682 9.579090827e-06 - 107 2 -23.6786558 -23.690622 0.005983100737 0.000882118568 0.0008390017878 1.484475438e-05 - 108 2 -23.68425444 -23.688764 0.002254782011 0.000923738853 0.0008910185183 1.209805802e-05 - 109 2 -23.68331722 -23.690011 0.003346889109 0.0006455276752 0.0006194287691 6.990716228e-06 - 110 2 -23.68467269 -23.687696 0.001511652798 0.001141809636 0.001087589996 2.214152026e-05 - 111 2 -23.67969075 -23.691019 0.005664126061 0.0008874696853 0.0008540035129 1.131199467e-05 - 112 2 -23.68431039 -23.689025 0.002357302532 6.714250338e-07 0 2.644791855e-07 - 113 2 -23.68199862 -23.689952 0.003976691828 7.375892836e-07 0 2.877133789e-07 - 114 2 -23.6792667 -23.69061 0.005671650026 0.0008858453364 0.0008580011655 9.726180121e-06 - 115 2 -23.68090341 -23.690595 0.004845793729 0.0008942100171 0.0008680069124 9.374434383e-06 - 116 2 -23.67734818 -23.690231 0.006441411483 0.0006184455097 0.0005925892338 8.313971415e-06 - 117 2 -23.67800783 -23.690469 0.006230584005 0.0008788151645 0.0008500294113 1.135629128e-05 - 118 2 -23.6827029 -23.690482 0.003889551306 0.0009064663799 0.0008740102974 1.179863164e-05 - 119 2 -23.67434385 -23.689613 0.007634576201 0.0008635917438 0.0008320192305 1.187688584e-05 - 120 2 -23.68492529 -23.687426 0.001250353376 0.001144018347 0.00109577735 1.971005525e-05 - 121 2 -23.68293434 -23.689562 0.003313828165 0.0006464241242 0.0006265237426 6.303402453e-06 - 122 2 -23.68125747 -23.6904 0.004571266333 4.26792728e-07 0 1.730279658e-07 - 123 2 -23.67834251 -23.690561 0.00610924483 0.000622509008 0.0005982273815 6.584026732e-06 - 124 2 -23.6728335 -23.689107 0.008136748164 0.0008575476469 0.0008180073349 1.391920491e-05 - 125 2 -23.68114756 -23.690145 0.004498721241 0.0008995565354 0.0008740766557 1.085458726e-05 - 126 2 -23.67768889 -23.690482 0.00639655539 0.0006205871824 0.0005939983165 8.130996575e-06 - 127 2 -23.68309335 -23.689864 0.003385322923 0.0009128996159 0.0008860124153 9.981299217e-06 + 28 2 -23.68353253 -23.689367 0.002917237244 0.0006486347531 0.0006222748589 7.696560739e-06 + 29 2 -23.68281295 -23.689888 0.003537526514 0.0006442481335 0.0006166052222 7.353613519e-06 + 30 2 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-23.689864 0.003340952881 0.0009142894491 0.0008860124153 1.044271451e-05 # Elastic_FCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 128 4 -46.44919593 -46.437936 0.002814981434 0.0007059816288 0.001265949446 0.0001575336251 - 129 4 -46.45292293 -46.438504 0.003604732747 0.0007169470444 0.001492549497 0.0002042151363 - 130 4 -46.44659652 -46.436378 0.002554629841 0.0004861070647 0.000810592376 0.0001109177946 - 131 4 -46.45333179 -46.441551 0.002945198089 0.0008594547659 0.001283675193 0.0001241134357 - 132 4 -46.42378942 -46.416957 0.001708105009 0.0007451988339 0.001186145859 0.0001212707476 - 133 4 -46.45053191 -46.440495 0.002509227023 0.000724728746 0.001212440514 0.0001129294694 - 134 4 -46.44987905 -46.437972 0.002976762944 0.00111245716 0.002358226452 0.0003178407425 - 135 4 -46.46220009 -46.44586 0.004085022391 0.001073854821 0.002033949852 0.0002714021777 - 136 4 -46.44717152 -46.435744 0.002856879762 0.0008366824277 0.001690849491 0.0002714241896 - 137 4 -46.45212265 -46.438209 0.003478412734 0.0007011941681 0.001160049999 0.0001102940444 - 138 4 -46.43616792 -46.42629 0.00246948007 0.00048299794 0.0005297018029 1.496774532e-05 - 139 4 -46.45441483 -46.443301 0.002778458414 0.0008550948507 0.001818421568 0.000240492512 - 140 4 -46.45110096 -46.439002 0.003024739206 0.0009776749142 0.001416973535 0.0001150900695 - 141 4 -46.4419683 -46.432438 0.002382575687 0.0008917023536 0.001010469198 5.903757938e-05 - 142 4 -46.41814883 -46.412654 0.001373706793 0.001099445008 0.001801959766 0.0001913163773 - 143 4 -46.45570226 -46.443231 0.003117814988 0.0006932026139 0.001691590967 0.0002107530144 - 144 4 -46.4411339 -46.431513 0.002405224312 0.00114465242 0.001680544852 0.0001345097811 - 145 4 -46.44431223 -46.435608 0.002176057177 0.0007081786069 0.0009593039143 5.89681603e-05 - 146 4 -46.45103963 -46.437689 0.003337658673 0.0007229826088 0.001217708504 0.0001424629039 - 147 4 -46.43726945 -46.428447 0.00220561345 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-46.44660825 -46.434432 0.003044061257 0.0008347179216 0.001092982159 9.516949254e-05 - 159 4 -46.45008008 -46.436308 0.003443019893 0.0009914314942 0.001839150891 0.0002491102541 - 160 4 -46.43218877 -46.423938 0.002062692825 0.0007728565875 0.001463463016 0.000199171593 - 161 4 -46.43673715 -46.428115 0.002155536787 0.0005387415562 0.0008584497656 9.335338192e-05 - 162 4 -46.43524826 -46.4269 0.002087065027 0.001005392496 0.001845719914 0.0002452301351 - 163 4 -46.43162154 -46.421142 0.002619885584 0.0009127355377 0.001309150106 9.421191889e-05 - 164 4 -46.44080183 -46.432233 0.002142207252 0.0006930804004 0.0007253109678 2.446545189e-05 - 165 4 -46.44070063 -46.429408 0.002823158232 0.0007160771312 0.001068327665 9.398199596e-05 - 166 4 -46.45947584 -46.445145 0.003582710959 0.0008295561766 0.001776038288 0.0002424111564 - 167 4 -46.44556373 -46.435868 0.002423932114 0.001003186253 0.002376074704 0.000390311734 - 168 4 -46.45132198 -46.439663 0.002914744157 0.0004755035611 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4 -46.43463407 -46.42286 0.002943517152 0.0004976409933 0.0007365242698 7.56490626e-05 + 219 4 -46.42611144 -46.418078 0.002008360372 0.001053243547 0.002028412187 0.000247338032 + 220 4 -46.45344976 -46.440513 0.003234189607 0.0007024129924 0.001158189967 0.0001371889055 + 221 4 -46.41584187 -46.409824 0.001504467109 0.0007558579981 0.001759573812 0.0002386003094 + 222 4 -46.45494987 -46.440329 0.003655216632 0.0005034619982 0.0009534044263 0.0001064495098 + 223 4 -46.45000759 -46.43773 0.003069396487 0.0006831478013 0.000926180328 7.390298377e-05 + 224 4 -46.42538863 -46.416525 0.002215907123 0.000560599365 0.0007573664899 5.946406007e-05 + 225 4 -46.45386072 -46.440293 0.003391930453 0.0006980795424 0.0007725386722 1.864508136e-05 + 226 4 -46.4527969 -46.43839 0.003601726065 0.0005103417146 0.0005612022808 1.656002404e-05 + 227 4 -46.45374294 -46.438916 0.003706733816 0.0006956794337 0.001650878554 0.0002154168005 # GSF_110.xyz config # atoms energy DFT energy energy error force DFT force force error - 228 24 -278.7382324 -279.068761 0.01377202451 2.284683406 1.756353161 0.04751224394 - 229 24 -279.9002507 -279.784296 0.004831445545 0.9481151461 0.9057668891 0.02409180554 - 230 24 -279.9918075 -279.901657 0.003756271667 0.2793784453 0.001565946359 0.01127793275 - 231 24 -279.6313187 -279.584238 0.001961694306 1.57338011 1.035572248 0.05514619987 - 232 24 -279.9002531 -279.784283 0.004832089167 0.9481047762 0.9056396189 0.02412078143 - 233 24 -279.1795773 -279.302158 0.005107529101 2.389139849 1.771965137 0.0627816449 - 234 24 -279.5878399 -279.55564 0.001341660725 1.951073445 1.405626506 0.05372971747 - 235 24 -279.0088798 -279.246939 0.009919133334 1.576147581 0.4813964151 0.08186449467 - 236 24 -279.1795813 -279.302157 0.005107321887 2.389137675 1.771953347 0.06278210659 - 237 24 -279.0090282 -279.246935 0.009912782183 1.57532999 0.4809484798 0.0819268509 - 238 24 -279.9917731 -279.896025 0.0039895042 0.2807077044 0.01060549839 0.01126058485 - 239 24 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2.282668765 1.756353161 0.04745635621 + 229 24 -279.902595 -279.784296 0.004929123727 0.9479314842 0.9057668891 0.02403120765 + 230 24 -279.9942014 -279.901657 0.003856015687 0.2795933101 0.001565946359 0.0112066586 + 231 24 -279.6335344 -279.584238 0.002054016411 1.573004205 1.035572248 0.05514377879 + 232 24 -279.9025974 -279.784283 0.004929767548 0.9479210851 0.9056396189 0.02406018395 + 233 24 -279.1817177 -279.302158 0.005018346056 2.388096522 1.771965137 0.06275542554 + 234 24 -279.5900705 -279.55564 0.001434605687 1.950503628 1.405626506 0.05370441108 + 235 24 -279.0106063 -279.246939 0.009847193964 1.577003359 0.4813964151 0.08190583553 + 236 24 -279.1817217 -279.302157 0.005018138478 2.38809433 1.771953347 0.06275588691 + 237 24 -279.0107548 -279.246935 0.009840841391 1.576191871 0.4809484798 0.0819682417 + 238 24 -279.9941671 -279.896025 0.004089255691 0.2809227586 0.01060549839 0.01118927819 + 239 24 -279.6337951 -279.584237 0.00206491951 1.571895405 1.035836121 0.05510997364 + 240 24 -278.8616595 -279.124427 0.01094864463 2.383512193 1.809545887 0.0623280124 + 241 24 -279.2927133 -279.379366 0.003610531154 1.779238829 0.8982692706 0.07658702095 + 242 24 -279.292656 -279.37937 0.003613082746 1.779203263 0.898081355 0.07659404869 + 243 24 -278.8616573 -279.124427 0.01094873855 2.383511756 1.809523374 0.06232387549 + 244 24 -279.9942014 -279.901657 0.003856015688 0.2795933082 0.001570374478 0.01120603917 + 245 24 -279.9072278 -279.79264 0.00477449117 0.8361247371 0.8392614852 0.02418251871 + 246 24 -279.9941671 -279.896025 0.004089255689 0.2809227604 0.01060243293 0.01118973248 + 247 24 -278.8973689 -279.206496 0.01288029696 1.390234611 0.005326518563 0.06648378424 + 248 24 -279.590075 -279.55564 0.001434790892 1.950495714 1.4056319 0.05370353348 + 249 24 -279.9072386 -279.79264 0.004774943074 0.8361385597 0.8392625708 0.02418484006 # GSF_112.xyz config # atoms energy DFT energy energy error force DFT force force error - 250 30 -345.1435734 -345.175835 0.001075386113 2.717393449 1.057395322 0.1392061332 - 251 30 -346.8207444 -346.361714 0.01530101338 1.632225994 1.220284939 0.1010618001 - 252 30 -346.3056269 -345.795524 0.01700342918 2.43625089 2.112860875 0.1171604165 - 253 30 -344.8845648 -345.164602 0.009334573569 3.314886861 1.765832199 0.1576026095 - 254 30 -346.9661414 -346.593523 0.01242061459 1.328208657 0.01148867129 0.08673185654 - 255 30 -346.7932474 -346.396186 0.01323537842 1.743706276 0.9954683928 0.09785567509 - 256 30 -345.094893 -345.319406 0.007483766396 3.755213098 1.772040852 0.1804942063 - 257 30 -345.6473352 -345.594794 0.001751373352 3.430007295 1.516014157 0.166929144 - 258 30 -346.2842442 -345.98566 0.009952805903 2.707687205 1.406252265 0.1355684131 - 259 30 -345.7059088 -345.383994 0.01073049498 2.464244982 0.963574308 0.1337798078 - 260 30 -346.9657698 -346.582564 0.01277352626 1.328980106 0.0126740587 0.08673475441 - 261 30 -345.3306014 -345.452139 0.004051253509 4.516093982 2.787719406 0.1519626462 - 262 30 -346.9661483 -346.593523 0.01242084212 1.328192969 0.01148834 0.08673108839 - 263 30 -345.5932318 -345.281949 0.0103760945 2.924150717 1.873142686 0.1300217772 - 264 30 -346.1568645 -345.928661 0.00760678239 3.427728983 2.100874472 0.1330000157 - 265 30 -344.6837736 -345.111657 0.01426278042 4.880527606 3.358068319 0.151784009 - 266 30 -346.813467 -346.367123 0.01487813185 1.700985663 1.335797131 0.101384648 - 267 30 -346.9657198 -346.582565 0.01277182504 1.328968197 0.01254743735 0.0867357365 - 268 30 -344.5284163 -344.91356 0.01283812304 4.310231649 3.441834403 0.1293891198 - 269 30 -346.3467475 -345.836703 0.01700148233 2.178083206 1.608769148 0.1177911659 - 270 30 -344.9133487 -344.984307 0.002365276323 3.519968317 2.542628782 0.1220569779 - 271 30 -346.783987 -346.393931 0.01300186623 1.941982218 1.211680725 0.09899439275 + 250 30 -345.1428414 -345.175835 0.001099787032 2.717783385 1.057395322 0.1393371016 + 251 30 -346.8213325 -346.361714 0.01532061708 1.632098098 1.220284939 0.1010819808 + 252 30 -346.3061373 -345.795524 0.01702044407 2.435031125 2.112860875 0.1171529226 + 253 30 -344.8834516 -345.164602 0.009371679395 3.314987486 1.765832199 0.1576958867 + 254 30 -346.9668291 -346.593523 0.01244353772 1.327935534 0.01148867129 0.08670065173 + 255 30 -346.7938009 -346.396186 0.0132538312 1.743989431 0.9954683928 0.09783463272 + 256 30 -345.0939055 -345.319406 0.007516682493 3.756566848 1.772040852 0.1806000975 + 257 30 -345.6468551 -345.594794 0.001735368706 3.432645848 1.516014157 0.1670589872 + 258 30 -346.2843474 -345.98566 0.009956245535 2.70956355 1.406252265 0.1356658485 + 259 30 -345.7058793 -345.383994 0.01072951148 2.464665654 0.963574308 0.1338994198 + 260 30 -346.9664564 -346.582564 0.01279641292 1.328706417 0.0126740587 0.08670344935 + 261 30 -345.3305432 -345.452139 0.004053194932 4.515828747 2.787719406 0.1519418932 + 262 30 -346.966836 -346.593523 0.01244376542 1.327919804 0.01148834 0.08669988204 + 263 30 -345.5935851 -345.281949 0.01038786975 2.922665553 1.873142686 0.1300383725 + 264 30 -346.157169 -345.928661 0.007616932966 3.42803556 2.100874472 0.1330089568 + 265 30 -344.6836135 -345.111657 0.01426811668 4.878136445 3.358068319 0.1517605659 + 266 30 -346.8140968 -346.367123 0.01489912595 1.700448289 1.335797131 0.1014030448 + 267 30 -346.9664062 -346.582565 0.01279470818 1.32869539 0.01254743735 0.08670444021 + 268 30 -344.5284456 -344.91356 0.0128371469 4.306797384 3.441834403 0.1293440407 + 269 30 -346.3471174 -345.836703 0.01701381173 2.177883948 1.608769148 0.1178087927 + 270 30 -344.9135302 -344.984307 0.002359225747 3.517317789 2.542628782 0.1220929661 + 271 30 -346.7846048 -346.393931 0.01302245885 1.941770223 1.211680725 0.09898842711 # Liquid.xyz config # atoms energy DFT energy energy error force DFT force force error - 272 100 -1104.739565 -1105.601723 0.008621583816 31.15965214 31.39853886 0.5823239075 - 273 100 -1098.991597 -1099.673012 0.006814146231 34.32659756 32.03167218 0.6352166962 - 274 100 -1123.745368 -1121.31506 0.02430308256 23.69915007 20.81076453 0.4839950796 + 272 100 -1104.74829 -1105.601723 0.008534329527 31.13590647 31.39853886 0.5826598147 + 273 100 -1099.007356 -1099.673012 0.0066565578 34.30763543 32.03167218 0.6355970483 + 274 100 -1123.744375 -1121.31506 0.02429315292 23.69463263 20.81076453 0.4843518844 # Surface.xyz config # atoms energy DFT energy energy error force DFT force force error - 275 24 -279.9917734 -279.911828 0.003331057696 0.2807079749 0.002753093533 0.01162886371 - 276 48 -551.0920681 -555.359452 0.08890383212 6.531086641 0.003020630398 0.1946220202 - 277 40 -458.20741 -459.216162 0.02521880116 5.604061836 5.0461364 0.1096934066 - 278 40 -459.8549957 -461.144076 0.03222700714 2.687870634 0.005582740008 0.08164463561 - 279 24 -279.8950423 -279.635146 0.01082901273 1.236357135 1.288799837 0.008641996643 - 280 30 -346.9661418 -346.592525 0.01245389464 1.32820787 0.008446203407 0.08667572604 - 281 30 -345.8862173 -345.744506 0.004723709152 3.991663525 3.124961367 0.08608491431 + 275 24 -279.9941674 -279.911828 0.003430809204 0.2809230256 0.002753093533 0.01155715983 + 276 48 -551.0953781 -555.359452 0.08883487273 6.541312703 0.003020630398 0.1949601978 + 277 40 -458.209131 -459.216162 0.02517577418 5.605061401 5.0461364 0.1098503633 + 278 40 -459.8554229 -461.144076 0.03221632791 2.691145801 0.005582740008 0.08174929968 + 279 24 -279.8970746 -279.635146 0.0109136908 1.238573471 1.288799837 0.00864438359 + 280 30 -346.9668295 -346.592525 0.01247681782 1.327934746 0.008446203407 0.08664452129 + 281 30 -345.8871537 -345.744506 0.004754922064 3.992236538 3.124961367 0.08594721613 # Volume_A15.xyz config # atoms energy DFT energy energy error force DFT force force error - 282 8 -66.46682753 -66.990732 0.06548805819 5.17448502e-15 0 8.027432885e-16 - 283 8 -72.67578024 -72.957807 0.03525334535 2.841820546e-14 0 4.560877139e-15 - 284 8 -94.20653175 -94.145745 0.007598344185 1.678531385e-14 0 2.302151037e-15 - 285 8 -94.43927158 -94.554682 0.01442630275 4.775898499e-15 0 6.795230022e-16 - 286 8 -79.39753931 -79.438363 0.00510296105 1.323760687e-14 0 1.874874677e-15 - 287 8 -69.38832129 -69.627817 0.0299369641 3.986371618e-15 0 6.400045424e-16 - 288 8 -83.05402164 -82.604907 0.05613932954 5.226127341e-15 0 8.277522186e-16 - 289 8 14.37293644 14.89048 0.0646929453 6.343430656e-14 0 8.762720728e-15 - 290 8 -94.13339409 -94.367599 0.02927561391 1.538398846e-14 0 2.35349511e-15 - 291 8 -89.38568538 -89.248227 0.01718229688 3.942270452e-15 0 6.818908863e-16 - 292 8 -87.49574248 -87.211997 0.03546818493 7.611887545e-15 0 1.117161919e-15 - 293 8 -93.42101457 -93.66897 0.03099442931 2.670094754e-15 0 4.096228012e-16 - 294 8 -8.049148801 -7.989166 0.007497850121 1.099569322e-13 0 1.640342322e-14 - 295 8 -85.37651569 -84.982834 0.04921021143 2.752264399e-15 0 4.211041238e-16 - 296 8 -92.3728451 -92.536373 0.02044098727 2.339848629e-14 0 3.678481131e-15 - 297 8 -26.56899092 -26.77612 0.02589113505 6.556385555e-14 0 1.064981458e-14 - 298 8 -77.90813419 -77.544107 0.04550339823 4.600904621e-15 0 7.666032161e-16 - 299 8 -80.5551249 -80.114217 0.05511348692 6.241492638e-15 0 9.623378483e-16 - 300 8 -41.83274682 -42.143041 0.03878677216 3.157135171e-14 0 5.514898739e-15 - 301 8 -91.02030722 -91.040671 0.002545472853 6.052038514e-15 0 9.885755409e-16 - 302 8 -84.76787966 -84.499231 0.03358108223 3.823853114e-14 0 6.614428334e-15 - 303 8 -60.71187892 -61.825173 0.1391617595 1.155900056e-14 0 2.055032938e-15 - 304 8 -91.58070801 -91.156873 0.05297937619 3.671930727e-15 0 6.16967505e-16 - 305 8 -54.2846398 -54.658744 0.04676302529 1.006119072e-13 0 1.808429748e-14 - 306 8 -72.29200885 -72.277255 0.001844230868 2.120327507e-15 0 3.116177744e-16 - 307 8 -75.14312704 -74.923334 0.02747413 3.706717068e-15 0 5.906552735e-16 - 308 8 -64.41633223 -64.798066 0.04771672086 1.338680026e-14 0 2.246322341e-15 - 309 8 -93.30008393 -93.048342 0.03146774182 1.033189149e-14 0 1.562935877e-15 - 310 8 -63.56291596 -64.38702 0.1030130045 4.346028334e-15 0 7.733433396e-16 - 311 8 -88.81153822 -88.352871 0.05733340189 1.462068615e-14 0 2.353784846e-15 + 282 8 -66.46788051 -66.990732 0.06535643582 6.057269679e-15 0 1.08814144e-15 + 283 8 -72.67646146 -72.957807 0.03516819262 1.49653246e-14 0 2.12575906e-15 + 284 8 -94.20621366 -94.145745 0.007558582558 1.690390922e-14 0 2.283648507e-15 + 285 8 -94.43981933 -94.554682 0.01435783333 5.511032744e-15 0 8.908843469e-16 + 286 8 -79.39814886 -79.438363 0.005026767453 2.227205992e-14 0 3.910934077e-15 + 287 8 -69.38946963 -69.627817 0.02979342167 4.633723718e-15 0 8.560137552e-16 + 288 8 -83.05531805 -82.604907 0.05630138139 6.071592633e-15 0 1.057169398e-15 + 289 8 14.36690687 14.89048 0.06544664101 4.596791613e-14 0 8.10493527e-15 + 290 8 -94.13472519 -94.367599 0.02910922629 9.390270243e-15 0 1.466473868e-15 + 291 8 -89.38757156 -89.248227 0.01741807019 7.997760994e-15 0 1.303861533e-15 + 292 8 -87.49741164 -87.211997 0.03567683057 7.156063823e-15 0 1.122366089e-15 + 293 8 -93.42285178 -93.66897 0.03076477717 2.663804413e-15 0 4.330517732e-16 + 294 8 -8.051873231 -7.989166 0.007838403922 7.579466232e-14 0 1.123958963e-14 + 295 8 -85.3779751 -84.982834 0.04939263779 2.382421502e-15 0 3.674722563e-16 + 296 8 -92.37490481 -92.536373 0.02018352409 1.428724363e-14 0 2.30559206e-15 + 297 8 -26.56925158 -26.77612 0.02585855278 1.034476888e-13 0 1.610535502e-14 + 298 8 -77.90929192 -77.544107 0.04564811454 3.20701921e-15 0 5.532683686e-16 + 299 8 -80.55632181 -80.114217 0.05526310123 6.42481766e-15 0 9.159339953e-16 + 300 8 -41.83202596 -42.143041 0.0388768804 5.954009009e-14 0 9.80060803e-15 + 301 8 -91.02235339 -91.040671 0.00228970109 7.591454572e-15 0 1.222329529e-15 + 302 8 -84.76781055 -84.499231 0.03357244406 3.313148845e-14 0 6.116526556e-15 + 303 8 -60.71236155 -61.825173 0.1391014316 1.209915349e-14 0 2.343033175e-15 + 304 8 -91.5794594 -91.156873 0.05282330056 3.778078377e-15 0 6.054907733e-16 + 305 8 -54.28408458 -54.658744 0.04683242805 8.946701467e-14 0 1.59030249e-14 + 306 8 -72.29317828 -72.277255 0.001990409414 1.611086546e-15 0 2.696049402e-16 + 307 8 -75.14428628 -74.923334 0.02761903557 5.435648062e-15 0 1.006925663e-15 + 308 8 -64.41647714 -64.798066 0.04769860736 9.996876512e-15 0 1.550553667e-15 + 309 8 -93.29905733 -93.048342 0.0313394163 1.124272826e-14 0 1.789739536e-15 + 310 8 -63.56375833 -64.38702 0.1029077086 3.673667976e-15 0 5.832917338e-16 + 311 8 -88.81067445 -88.352871 0.05722543137 1.392545098e-14 0 2.399158707e-15 # Volume_BCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 312 2 -16.38910528 -16.763625 0.1872598594 4.957304317e-16 0 1.804112415e-16 - 313 2 16.1978168 16.314145 0.05816409801 6.277474491e-14 0 2.294056149e-14 - 314 2 -21.2421415 -21.209071 0.01653524804 1.620246971e-15 0 5.285129337e-16 - 315 2 -15.80530345 -15.780524 0.0123897241 3.064212392e-14 0 1.189199925e-14 - 316 2 -19.05520349 -19.002205 0.02649924662 3.082601307e-15 0 9.166978779e-16 - 317 2 -22.67402611 -22.620568 0.0267290528 8.075393979e-16 0 2.821816854e-16 - 318 2 4.04361641 4.096885 0.02663429478 3.409322692e-14 0 7.334410856e-15 - 319 2 56.21267076 56.26276 0.02504461782 1.045110008e-13 0 3.466044477e-14 - 320 2 -22.55798544 -22.585113 0.01356378248 2.791195409e-15 0 1.133352671e-15 - 321 2 -21.759853 -21.795501 0.01782399829 7.327682229e-16 0 2.729298269e-16 - 322 2 33.30959212 33.110078 0.09975706113 2.608204807e-14 0 1.001108918e-14 - 323 2 -20.82144302 -20.885998 0.03227749218 1.29473141e-15 0 4.718447855e-16 - 324 2 -23.55227842 -23.601336 0.02452879133 8.623950905e-16 0 2.698714733e-16 - 325 2 -23.17136125 -23.207313 0.01797587297 1.940575282e-15 0 5.193699917e-16 - 326 2 -19.78163099 -19.898089 0.05822900548 7.785997082e-15 0 3.158353209e-15 - 327 2 -23.45016872 -23.405474 0.02234735902 1.731236647e-15 0 6.002143227e-16 - 328 2 -4.652273633 -4.781324 0.06452518326 8.254896334e-15 0 2.892940517e-15 - 329 2 -18.67523593 -18.864936 0.09485003592 5.236911533e-16 0 1.850371708e-16 - 330 2 -17.53430073 -17.813086 0.1393926363 5.861620101e-16 0 2.127927464e-16 - 331 2 -11.04791467 -11.197201 0.07464316616 6.91297252e-15 0 2.257453483e-15 - 332 2 -23.68480234 -23.696705 0.005951328801 1.205354479e-15 0 4.030340876e-16 + 312 2 -16.38936242 -16.763625 0.1871312905 5.424777373e-16 0 1.572815952e-16 + 313 2 16.19675432 16.314145 0.05869533785 4.372137774e-14 0 1.622197747e-14 + 314 2 -21.24238574 -21.209071 0.01665736958 1.16110735e-15 0 3.330708051e-16 + 315 2 -15.80560502 -15.780524 0.01254051053 1.420388091e-14 0 5.205579891e-15 + 316 2 -19.05526775 -19.002205 0.02653137293 3.169145488e-15 0 1.098976121e-15 + 317 2 -22.67434567 -22.620568 0.02688883641 1.683622194e-15 0 6.106226635e-16 + 318 2 4.043110487 4.096885 0.02688725633 1.809041237e-14 0 5.718805059e-15 + 319 2 56.2105911 56.26276 0.02608445231 1.140356848e-13 0 4.003270606e-14 + 320 2 -22.55797904 -22.585113 0.01356697879 6.022384305e-15 0 2.414735079e-15 + 321 2 -21.75972417 -21.795501 0.01788841584 1.23442123e-15 0 4.163336342e-16 + 322 2 33.30678917 33.110078 0.09835558506 3.94162213e-14 0 1.461273232e-14 + 323 2 -20.82125169 -20.885998 0.03237315586 6.093597404e-16 0 1.942890293e-16 + 324 2 -23.55239721 -23.601336 0.02446939279 2.271190967e-15 0 7.326089605e-16 + 325 2 -23.17147126 -23.207313 0.01792086923 9.482877211e-16 0 2.944909139e-16 + 326 2 -19.78146338 -19.898089 0.05831281148 6.782476854e-15 0 2.729298269e-15 + 327 2 -23.45038238 -23.405474 0.0224541894 1.460592871e-15 0 4.651950121e-16 + 328 2 -4.653232291 -4.781324 0.06404585427 4.474242964e-15 0 1.639313685e-15 + 329 2 -18.67517238 -18.864936 0.0948818075 9.872756175e-16 0 3.215020842e-16 + 330 2 -17.53439276 -17.813086 0.1393466191 9.984294363e-16 0 2.683038976e-16 + 331 2 -11.04889659 -11.197201 0.0741522046 7.74703266e-15 0 2.267283583e-15 + 332 2 -23.68489671 -23.696705 0.005904145055 1.359474355e-15 0 4.753142324e-16 # Volume_FCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 333 4 -19.13245616 -19.075994 0.01411554011 1.012980454e-14 0 2.46442429e-15 - 334 4 -35.26046182 -34.873619 0.09671070597 5.837526537e-16 0 1.29779e-16 - 335 4 -43.93354781 -43.950003 0.004113797357 6.443604607e-16 0 1.338628282e-16 - 336 4 -41.03647985 -40.991909 0.01114271223 2.440953441e-15 0 5.454259729e-16 - 337 4 -43.42205361 -43.453929 0.007968847766 2.58821602e-14 0 7.42209119e-15 - 338 4 -42.6736821 -42.686077 0.003098724471 8.534646679e-16 0 1.948311304e-16 - 339 4 -33.58828334 -33.224653 0.09090758474 1.298245539e-15 0 2.847837706e-16 - 340 4 -27.0108603 -26.862709 0.03703782458 6.890376221e-15 0 1.631485625e-15 - 341 4 -25.58990346 -25.519883 0.01750511523 6.808651527e-16 0 1.754961917e-16 - 342 4 3.443722034 3.463071 0.0048372414 1.594878024e-14 0 3.956781711e-15 - 343 4 -31.90696129 -31.59595 0.07775282159 6.891809889e-16 0 1.396452398e-16 - 344 4 -45.05993689 -45.100466 0.01013227683 3.56903005e-15 0 7.930117857e-16 - 345 4 -46.039243 -46.052258 0.003253750009 1.585001946e-15 0 3.567747949e-16 - 346 4 -30.24271786 -30.001189 0.06038221437 3.20003589e-16 0 6.461844948e-17 - 347 4 -22.95795839 -22.8504 0.02688959865 8.887394019e-16 0 2.19081119e-16 - 348 4 -9.128439257 -9.164691 0.009062935693 1.155430565e-14 0 2.868365268e-15 - 349 4 -24.21746414 -24.150343 0.0167802854 5.519474667e-16 0 1.408017221e-16 - 350 4 -46.44734845 -46.426795 0.005138363316 2.775037096e-15 0 6.187180398e-16 - 351 4 -28.62047398 -28.451145 0.04233224621 2.291921127e-15 0 6.088156599e-16 - 352 4 40.31818069 40.341566 0.00584632767 4.357282286e-14 0 1.020760986e-14 - 353 4 19.51441877 19.617912 0.02587330716 5.234134593e-14 0 9.947782204e-15 - 354 4 -27.06295747 -26.954384 0.02714336746 1.19404055e-15 0 3.132621477e-16 - 355 4 -46.36799248 -46.323696 0.01107411994 2.747504088e-15 0 7.297403422e-16 - 356 4 -45.87265693 -45.828947 0.01092748347 3.952003148e-15 0 1.074372073e-15 - 357 4 -38.47117543 -38.16029 0.07772135871 1.951572391e-15 0 4.229834076e-16 - 358 4 -33.06704508 -32.919741 0.03682601876 1.749498822e-14 0 4.887005152e-15 - 359 4 -41.34498198 -41.272675 0.01807674465 4.746267807e-15 0 1.310493236e-15 - 360 4 -39.95811085 -39.753322 0.05119721229 1.477376105e-15 0 3.601645855e-16 - 361 4 -37.66147647 -37.547435 0.02851036667 5.46157004e-15 0 1.380406206e-15 - 362 4 -36.89685406 -36.52595 0.09272601516 7.492584776e-16 0 1.281526968e-16 - 363 4 -45.03321345 -45.016087 0.004281611349 1.832232641e-15 0 4.403306423e-16 + 333 4 -19.13390888 -19.075994 0.01447871876 1.273268975e-14 0 3.188827195e-15 + 334 4 -35.26038882 -34.873619 0.09669245378 8.310734341e-16 0 1.752432111e-16 + 335 4 -43.93272346 -43.950003 0.004319884179 9.979802493e-16 0 2.408374426e-16 + 336 4 -41.03733831 -40.991909 0.01135732777 4.062656018e-15 0 1.063602331e-15 + 337 4 -43.4228254 -43.453929 0.007775899238 4.933391891e-15 0 1.217897853e-15 + 338 4 -42.67289279 -42.686077 0.00329605328 2.42997819e-15 0 6.737955101e-16 + 339 4 -33.58842758 -33.224653 0.09094364569 1.072616152e-15 0 2.181414771e-16 + 340 4 -27.01189372 -26.862709 0.03729618125 6.448905996e-15 0 1.498173376e-15 + 341 4 -25.59030438 -25.519883 0.0176053459 2.724178728e-16 0 7.300294628e-17 + 342 4 3.441093754 3.463071 0.00549431157 1.979296121e-14 0 4.91446709e-15 + 343 4 -31.9073245 -31.59595 0.07784362414 6.405429732e-16 0 1.804112415e-16 + 344 4 -45.06068744 -45.100466 0.009944641126 3.191958128e-15 0 6.849575526e-16 + 345 4 -46.03981427 -46.052258 0.003110932539 1.935938964e-15 0 4.672188562e-16 + 346 4 -30.24326213 -30.001189 0.06051828244 1.313827442e-15 0 3.176712365e-16 + 347 4 -22.957351 -22.8504 0.02673775051 6.529937899e-16 0 1.341519488e-16 + 348 4 -9.130654754 -9.164691 0.0085090615 1.130373821e-14 0 2.863685128e-15 + 349 4 -24.21746226 -24.150343 0.01677981464 9.737996585e-16 0 2.064320936e-16 + 350 4 -46.44761241 -46.426795 0.005204351752 1.56763727e-15 0 3.978299172e-16 + 351 4 -28.62111495 -28.451145 0.04249248789 6.40882008e-15 0 1.817556522e-15 + 352 4 40.31615798 40.341566 0.006352005877 3.315916231e-14 0 7.384887244e-15 + 353 4 19.51151427 19.617912 0.0265994317 3.917346531e-14 0 8.962390166e-15 + 354 4 -27.06356399 -26.954384 0.02729499709 1.612930925e-15 0 4.203813223e-16 + 355 4 -46.3678929 -46.323696 0.01104922418 1.715240678e-15 0 4.232725281e-16 + 356 4 -45.87221055 -45.828947 0.0108158872 2.685038148e-15 0 6.649773325e-16 + 357 4 -38.47076405 -38.16029 0.07761851257 1.302073781e-15 0 3.38849319e-16 + 358 4 -33.06813794 -32.919741 0.03709923582 6.640920241e-15 0 1.428544782e-15 + 359 4 -41.34431996 -41.272675 0.01791123884 5.54422184e-15 0 1.493061588e-15 + 360 4 -39.95757678 -39.753322 0.05106369477 1.24774208e-15 0 2.938680027e-16 + 361 4 -37.66252943 -37.547435 0.02877360765 3.335165816e-15 0 7.727470284e-16 + 362 4 -36.89659258 -36.52595 0.09266064604 9.861426167e-16 0 2.36066953e-16 + 363 4 -45.03250721 -45.016087 0.004105053609 1.990177715e-15 0 4.923723466e-16 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta/Ta_training_errors.pod index db57fdbfb4..39b7af3723 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 0.011367 0.011414 0.113218 0.141489 -Displaced_BCC.xyz 9 486 0.012103 0.013935 0.240349 0.311833 -Displaced_FCC.xyz 9 432 0.001415 0.001561 0.082868 0.104031 -Elastic_BCC.xyz 100 200 0.004496 0.004824 0.000010 0.000013 -Elastic_FCC.xyz 100 400 0.002799 0.002859 0.000147 0.000208 -GSF_110.xyz 22 528 0.005789 0.006872 0.047305 0.097753 -GSF_112.xyz 22 660 0.010574 0.011541 0.123317 0.191080 -Liquid.xyz 3 300 0.013246 0.015399 0.567179 0.757186 -Surface.xyz 7 236 0.025384 0.037577 0.096037 0.295187 -Volume_A15.xyz 30 240 0.039263 0.048657 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.049768 0.067660 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.029980 0.041697 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.011286 0.011334 0.113353 0.141650 +Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191 +Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800 +Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013 +Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207 +GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819 +GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090 +Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847 +Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623 +Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.012901 0.025804 0.122412 0.259831 +All files 363 4224 0.012917 0.025797 0.122473 0.260052 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod index fbc6353838..597ed14548 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod @@ -1,183 +1,183 @@ POD_coefficients: 182 --3.94527232 -92.32934912 -12.98313216 --18.86524288 -10.82232704 --11.62056448 -3.94343712 -4.66799616 -617.49547008 -153.35171072 --284.9639424 --202.24667648 -4.44231264 --55.78038272 --12.48399232 -36.3866368 -30.49887744 --1.62618432 --4.89397344 --2.61312352 --1.107164 --2.58003872 -0.37452592 -0.44784188 -1.34722304 -0.1885077 -0.2078843 --0.55467748 -0.18019144 --0.57679096 --1.47844816 --0.4932048 -1.15402472 --2.412816 -0.4661994 -1.21881568 -0.94750264 --1.2188784 -591.11288832 -217.3985792 --80.13748224 -1.06928592 -15.0489984 --22.05083648 --10.93245184 -9.636176 --6.44064704 --4.30975552 --1.1579408 --0.12305366 --525.90792704 --22.51588352 -123.1156736 --10.03066368 -10.74324608 -3.95297504 -28.05252352 --11.0451008 --8.44524928 -22.11794688 -10.45550976 --2.40706112 --1.14600768 --0.00668925 --0.2119743 --0.55405584 -0.22811202 -0.3210901 -89.84088576 -40.88452096 -8.91237952 -7.25682688 --18.24219776 -10.16565696 -3.24463456 --0.12045218 -0.16989246 -0.34473536 -0.79330576 -0.30143102 --41.70761984 --19.36576128 -1.6049928 --13.29257216 -20.02426496 --8.34949632 -15.53657728 --3.35441344 --6.47735808 --1.56312304 --0.48272852 --0.54668344 --0.9898212 --0.15047222 -0.20606766 -0.04397469 -0.03908651 --0.07568109 -94.76960256 -26.14862592 --4.53655456 -2.44755824 --2.63574048 -0.38583136 -3.83396 --0.06791065 --0.56260288 -0.25913076 --0.2410733 --0.05242162 --67.16478976 --27.03849984 --4.70429952 -3.96050144 --4.35520256 -1.81293792 --6.53087808 -3.0610016 -4.62646944 --2.36316512 -2.7848432 --0.92978584 -0.59506184 -0.26661618 -0.1572136 --0.16309499 --0.01827348 -0.01930086 -5.22599968 -3.0715472 -1.12823776 --0.63324772 -0.30278226 --0.07777732 --4.61314112 --1.295212 -0.15479279 --0.13746653 --0.20166084 -0.10821864 --22.30655744 --8.67966464 --1.08374856 -0.77539128 --0.73844944 -0.35813552 -9.71168896 -3.16638784 --0.10168001 -0.03882639 --0.24453568 -0.07870283 --0.04427022 -0.26615414 -0.1945885 -0.01353666 --0.01735082 -0.01017888 -38.30063872 -13.40184192 --0.02111453 -0.32335284 --1.2265348 -0.39659992 --3.73598848 --1.36123424 --0.08680533 -0.13354167 --0.04804518 -0.01303278 --17.8245376 --6.11813632 -0.12991374 -0.0453523 -0.23031446 --0.02868385 -0.0721191 -0.3787382 -0.20705486 -0.04774843 --0.10958041 -0.06041247 +-4.35181 +3.57826 +-2.25502 +-4.84612 +2.06318 +-1.17070 +0.23842 +9.17167 +36.02514 +16.65252 +-141.18333 +37.17591 +0.46027 +-9.76162 +-0.03670 +15.64513 +2.29803 +0.02144 +2.69735 +-0.35336 +0.51109 +-2.36290 +0.18617 +-0.13080 +1.02666 +0.21513 +0.08076 +-0.28347 +-0.45059 +-0.24762 +-1.13671 +-0.30577 +0.60501 +-0.31283 +0.10639 +0.06960 +0.21960 +0.10427 +0.80195 +11.41453 +10.26075 +0.03928 +-18.86130 +4.47407 +-1.76876 +0.92501 +-0.42646 +-0.35843 +0.56612 +0.79352 +5.65273 +-8.75267 +6.22282 +4.34612 +10.19999 +-6.53339 +7.16666 +-2.19251 +-5.90802 +-3.52149 +7.97278 +-0.21106 +-0.01015 +-0.01023 +-0.03088 +-0.10222 +0.05365 +0.08037 +-3.17585 +3.45679 +0.79285 +2.38321 +-0.69794 +1.44777 +-0.03352 +0.05645 +-0.01901 +0.01922 +0.05401 +0.02095 +1.45626 +-1.58812 +-1.41182 +-2.18127 +3.04907 +-1.09300 +3.03774 +-1.07252 +-0.50263 +-0.81150 +0.35992 +-0.64600 +-0.04245 +-0.00112 +0.02894 +-0.04382 +-0.06556 +-0.00052 +4.67530 +-0.11815 +-1.52427 +0.17073 +0.20233 +-0.36858 +0.61744 +-0.20190 +0.00816 +-0.16194 +-0.12948 +0.02136 +-2.19279 +-0.62514 +-0.20031 +0.27622 +-0.58118 +0.21792 +-1.82293 +0.32167 +0.64550 +0.11580 +-0.02438 +0.08057 +0.19538 +-0.04119 +-0.00323 +-0.06530 +-0.02547 +0.01404 +0.22352 +0.48197 +0.10716 +0.25684 +-0.65068 +0.31428 +-0.06946 +-0.11924 +-0.05467 +-0.12105 +-0.03980 +0.00295 +-2.14418 +-0.82348 +-0.23085 +0.24927 +-0.36680 +0.16710 +1.20412 +0.47758 +0.11105 +-0.09588 +0.03722 +-0.00309 +-0.29879 +0.06462 +0.10236 +0.02276 +-0.06012 +0.02985 +12.06883 +3.39997 +-0.85591 +0.77482 +-1.13392 +0.40511 +-0.08007 +0.07161 +0.05978 +0.02408 +-0.06032 +0.02307 +-10.24099 +-2.49351 +1.14055 +-0.70456 +0.99991 +-0.33864 +2.43470 +1.16557 +0.23708 +-0.03482 +-0.05280 +0.02735 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod index dd21770783..2db0fe5590 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod +++ b/examples/PACKAGES/pod/Ta_Quadratic/Ta_param.pod @@ -35,4 +35,4 @@ quadratic_pod_potential 1 basename_for_output_files Ta # number of digits after the decimal point -precision_for_pod_coefficients 8 +precision_for_pod_coefficients 5 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod index 03a0bd9f81..3b68a60ef6 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod +++ b/examples/PACKAGES/pod/Ta_Quadratic/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 -754.2432095 -754.220443 0.000355726775 8.184346679 8.398670477 0.05520650439 - 2 64 -753.8005223 -753.865255 0.001011448983 9.176637615 9.134430545 0.06794465293 - 3 64 -754.0913906 -754.0221 0.001082666091 8.797605942 9.017261102 0.06121509664 - 4 64 -754.2507486 -754.279613 0.0004510061278 8.349196905 8.381725092 0.06595599709 - 5 64 -753.8234537 -753.777209 0.0007225742143 9.317055989 9.478314477 0.06365834394 - 6 64 -754.0438422 -754.048643 7.501319143e-05 8.392126632 8.465317938 0.06271402716 - 7 64 -754.3234877 -754.317603 9.194897734e-05 8.079370948 8.127690491 0.05729497765 - 8 64 -753.9936068 -753.969161 0.000381965301 9.336640974 9.425464952 0.0606225195 - 9 64 -754.1545653 -754.141988 0.0001965203276 8.689355001 8.821346913 0.05946368939 + 1 64 -754.2481472 -754.220443 0.000432878647 8.011515834 8.398670477 0.06376622696 + 2 64 -753.8045632 -753.865255 0.0009483097131 9.036675774 9.134430545 0.07283332162 + 3 64 -754.1013217 -754.0221 0.001237838955 8.637025552 9.017261102 0.06364801845 + 4 64 -754.2847418 -754.279613 8.013718275e-05 8.107731849 8.381725092 0.06510174989 + 5 64 -753.8382047 -753.777209 0.0009530575679 9.104259968 9.478314477 0.07200165786 + 6 64 -754.0793452 -754.048643 0.0004797226244 8.15219943 8.465317938 0.06707941457 + 7 64 -754.3310533 -754.317603 0.0002101611983 7.944092743 8.127690491 0.0598717421 + 8 64 -754.0070861 -753.969161 0.0005925790606 9.179445145 9.425464952 0.0669531693 + 9 64 -754.1450608 -754.141988 4.801265115e-05 8.574171761 8.821346913 0.0662850685 # Displaced_BCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 10 54 -630.9428031 -631.019667 0.001423405107 15.97902479 16.625876 0.08589456479 - 11 54 -631.5429648 -631.719595 0.003270930523 15.31703691 15.58666626 0.0838609212 - 12 54 -631.29085 -631.386255 0.00176675959 15.51690481 15.92378883 0.08696374853 - 13 54 -632.4328476 -632.575826 0.002647747434 14.32680316 14.55977162 0.07964377736 - 14 54 -630.213271 -630.450212 0.004387797186 16.90274707 16.96340726 0.08259522454 - 15 54 -631.4712553 -631.669379 0.003668957735 15.87229608 16.05757315 0.08586540282 - 16 54 -632.2295415 -632.431277 0.003735841814 14.54841337 14.69810718 0.07786092723 - 17 54 -630.8097595 -630.960068 0.00278349076 15.73512941 15.99073148 0.08652666968 - 18 54 -623.3926877 -623.378198 0.0002683271105 24.61087334 24.67640432 0.1297360457 + 10 54 -630.8081938 -631.019667 0.003916170342 15.97497551 16.625876 0.1021118916 + 11 54 -631.4580138 -631.719595 0.004844095768 15.24068929 15.58666626 0.1043856979 + 12 54 -631.1667566 -631.386255 0.004064784452 15.46091769 15.92378883 0.1062824096 + 13 54 -632.3004949 -632.575826 0.005098723389 14.42619872 14.55977162 0.09839146563 + 14 54 -630.0894754 -630.450212 0.006680307355 16.78432621 16.96340726 0.1085102112 + 15 54 -631.3402508 -631.669379 0.006094966574 15.82894227 16.05757315 0.1000888353 + 16 54 -632.0447351 -632.431277 0.007158183519 14.73098499 14.69810718 0.09621572626 + 17 54 -630.7186535 -630.960068 0.004470638037 15.62236563 15.99073148 0.1063789635 + 18 54 -623.3884971 -623.378198 0.0001907245745 23.9739314 24.67640432 0.151910464 # Displaced_FCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 19 48 -555.9759307 -555.899463 0.001593077664 5.759795064 6.084617063 0.03821525337 - 20 48 -555.972809 -555.922478 0.001048562498 5.990361114 6.297071211 0.04789016849 - 21 48 -555.8584344 -555.800269 0.00121177946 5.768410718 6.021098636 0.03976183016 - 22 48 -556.2562936 -556.196151 0.001252970109 4.825391845 5.127955094 0.03820622539 - 23 48 -555.5822906 -555.488929 0.001945033902 6.667762985 7.050223459 0.05292479001 - 24 48 -556.0751901 -556.027926 0.0009846691144 5.407778594 5.611881174 0.03914437395 - 25 48 -556.0273544 -555.968399 0.001228236652 5.666047646 5.979217189 0.04173686339 - 26 48 -556.0665359 -556.047132 0.0004042472678 5.358695015 5.544452585 0.03883254412 - 27 48 -555.7866015 -555.747848 0.0008073652106 6.252744954 6.47892568 0.04606363688 + 19 48 -556.0112403 -555.899463 0.002328694428 5.300795502 6.084617063 0.07215974899 + 20 48 -555.9884374 -555.922478 0.001374153876 5.509768181 6.297071211 0.08438722956 + 21 48 -555.8765555 -555.800269 0.001589302588 5.420813071 6.021098636 0.0740441058 + 22 48 -556.2511474 -556.196151 0.001145757436 4.541855801 5.127955094 0.06609446776 + 23 48 -555.6590667 -555.488929 0.003544534571 6.087062882 7.050223459 0.09107538803 + 24 48 -556.1020652 -556.027926 0.001544566317 5.048524332 5.611881174 0.06751576417 + 25 48 -556.0607472 -555.968399 0.001923919948 5.209757393 5.979217189 0.08024044371 + 26 48 -556.0598014 -556.047132 0.0002639450117 4.995520585 5.544452585 0.07745355873 + 27 48 -555.8256421 -555.747848 0.001620709666 5.762703213 6.47892568 0.08480569623 # Elastic_BCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 28 2 -23.69004199 -23.689367 0.0003374937199 0.0006255146818 0.0006222748589 1.793019531e-06 - 29 2 -23.69052305 -23.689888 0.0003175261373 0.0006150765877 0.0006166052222 1.146194216e-06 - 30 2 -23.69056263 -23.689996 0.0002833141541 0.0008771326151 0.0008810425642 1.79622827e-06 - 31 2 -23.69130332 -23.690957 0.0001731599712 9.772269089e-07 0 3.919224221e-07 - 32 2 -23.69105069 -23.690521 0.0002648453105 0.0005772166034 0.0005982273815 5.558697129e-06 - 33 2 -23.69087956 -23.69038 0.0002497823113 0.0005676058206 0.0005925723585 6.456195015e-06 - 34 2 -23.68984256 -23.689202 0.0003202809732 0.0006326505613 0.0006279363025 1.990348915e-06 - 35 2 -23.69093156 -23.690482 0.0002247802346 0.0008497751204 0.0008640138888 5.351724157e-06 - 36 2 -23.6904974 -23.689902 0.0002977011723 0.0006153301264 0.0006152154094 5.503250433e-07 - 37 2 -23.69109452 -23.690563 0.0002657576084 0.000589381761 0.0006038725031 3.493488433e-06 - 38 2 -23.69064583 -23.690207 0.0002194127683 0.001070415727 0.00107369735 1.339035901e-06 - 39 2 -23.68987038 -23.689285 0.0002926906305 0.0008947438287 0.000890013483 1.596831038e-06 - 40 2 -23.69035941 -23.689768 0.0002957056167 0.001080265112 0.001080249045 1.150959204e-06 - 41 2 -23.69044319 -23.68968 0.0003815950725 0.0008626146713 0.0008680034562 1.879263461e-06 - 42 2 -23.69074893 -23.690074 0.0003374631449 0.001356611666 0.001373818765 6.797046999e-06 - 43 2 -23.68892893 -23.688108 0.0004104662402 0.0006466025818 0.0006336134468 3.828872175e-06 - 44 2 -23.68980849 -23.689241 0.0002837473747 0.0008978405273 0.0008880101351 3.370167066e-06 - 45 2 -23.69017814 -23.68952 0.0003290717233 0.0008915332889 0.0008860011287 1.990481643e-06 - 46 2 -23.68727482 -23.686278 0.0004984083443 0.0006656146042 0.0006406777661 6.571312987e-06 - 47 2 -23.69060352 -23.690097 0.0002532611941 0.0007951684461 0.0008410160522 1.534368338e-05 - 48 2 -23.69117975 -23.690811 0.0001843766893 0.0008097247125 0.0008500070588 1.396888361e-05 - 49 2 -23.69088658 -23.690266 0.0003102888527 0.001007768436 0.001044322747 1.492267268e-05 - 50 2 -23.69109062 -23.690597 0.0002468091689 0.001028623998 0.001050833003 9.066407934e-06 - 51 2 -23.69121729 -23.690673 0.0002721437339 0.0005873649385 0.0006038907186 4.657466662e-06 - 52 2 -23.69104019 -23.690551 0.0002445973074 0.0008409095051 0.0008590064028 6.041000692e-06 - 53 2 -23.69114566 -23.690693 0.0002263303048 0.0008411771351 0.0008590110593 6.147417458e-06 - 54 2 -23.69085412 -23.69021 0.0003220598822 0.0008533313079 0.0008730051546 6.720290598e-06 - 55 2 -23.68965592 -23.688943 0.0003564609719 0.0008889712016 0.0008800306813 3.390539631e-06 - 56 2 -23.69079558 -23.690136 0.000329791418 0.0005726183987 0.000593996633 5.455901966e-06 - 57 2 -23.68834078 -23.687444 0.0004483888707 0.0009286338203 0.000903059245 9.047683369e-06 - 58 2 -23.69034796 -23.689801 0.0002734811623 0.0008749809721 0.0008740011442 4.643589117e-07 - 59 2 -23.69099865 -23.690408 0.0002953225446 8.136281367e-07 0 3.035627812e-07 - 60 2 -23.69099328 -23.690362 0.0003156381099 0.0005953413103 0.0006067503605 3.414504582e-06 - 61 2 -23.68947937 -23.688881 0.0002991834476 0.0007553937283 0.0008250054545 2.37156132e-05 - 62 2 -23.69103077 -23.690515 0.0002578865508 0.001422729232 0.001475779794 2.121830349e-05 - 63 2 -23.69102346 -23.690551 0.000236228217 0.0005680736874 0.0005996599036 7.980667053e-06 - 64 2 -23.69009904 -23.689487 0.0003060211526 0.0006220560583 0.0006194384554 1.321071121e-06 - 65 2 -23.69045318 -23.68986 0.0002965882073 0.0008868477717 0.0008860124153 5.39265544e-07 - 66 2 -23.68996438 -23.689288 0.0003381912602 0.001409551372 0.001396479144 4.056403695e-06 - 67 2 -23.69089468 -23.690457 0.0002188389891 0.0005601972703 0.0005939831647 8.71682545e-06 - 68 2 -23.69044251 -23.689792 0.0003252559519 0.0007758895361 0.0008340587509 2.048522728e-05 - 69 2 -23.69059048 -23.690006 0.0002922421282 0.0005519308143 0.0005897694465 9.909565451e-06 - 70 2 -23.69099864 -23.690571 0.000213818911 0.0005651762021 0.0005939781141 7.666683236e-06 - 71 2 -23.69084185 -23.690213 0.0003144245517 0.001078551449 0.001084315452 2.353635426e-06 - 72 2 -23.69110016 -23.690617 0.0002415782078 0.0005739431804 0.0006024682564 7.029035177e-06 - 73 2 -23.69043401 -23.689761 0.000336504177 0.0008735323267 0.0008790688255 2.299780987e-06 - 74 2 -23.69077511 -23.69027 0.0002525559784 6.546069812e-07 0 1.953205233e-07 - 75 2 -23.69104011 -23.690599 0.0002205567326 0.0006006635301 0.0006137752031 3.18581548e-06 - 76 2 -23.6911547 -23.69061 0.0002723506228 8.897653243e-07 0 3.631602141e-07 - 77 2 -23.69108948 -23.690603 0.0002432391436 0.000829604953 0.0008590331775 9.984549464e-06 - 78 2 -23.68866288 -23.687908 0.0003774409626 0.0009270951064 0.0009010105438 8.985797046e-06 - 79 2 -23.69110568 -23.690688 0.0002088412514 0.000816858623 0.0008470064935 1.052650389e-05 - 80 2 -23.69061116 -23.689988 0.0003115781429 0.000617088535 0.0006194465272 1.489175242e-06 - 81 2 -23.6903143 -23.689613 0.0003506493019 0.0008731981815 0.0008740732235 1.320422052e-06 - 82 2 -23.69116117 -23.690678 0.0002415831041 0.0006001737796 0.0006123757017 3.524662337e-06 - 83 2 -23.69081242 -23.69017 0.0003212086901 0.0008604982111 0.0008750051428 4.96809501e-06 - 84 2 -23.68871799 -23.687892 0.0004129929632 0.001141601373 0.001112070142 1.205596385e-05 - 85 2 -23.69072694 -23.690132 0.0002974706343 0.0008554884441 0.000868018433 4.419721484e-06 - 86 2 -23.69122437 -23.690843 0.0001906871347 0.0005858391599 0.0006081134763 5.629698615e-06 - 87 2 -23.69109209 -23.690598 0.0002470453137 0.00116640905 0.001217674833 1.381555925e-05 - 88 2 -23.69114465 -23.690656 0.0002443251856 0.0005736676438 0.0006024765556 7.384901529e-06 - 89 2 -23.69091896 -23.690254 0.000332482218 0.001000021036 0.001043496047 1.776360521e-05 - 90 2 -23.69122912 -23.690694 0.0002675584012 0.0005792970668 0.0006010740387 5.648968864e-06 - 91 2 -23.69072634 -23.690097 0.0003146705038 0.0008641728061 0.0008730234819 3.292252019e-06 - 92 2 -23.6891114 -23.688402 0.0003546977695 0.0006447330905 0.000632180354 3.34816495e-06 - 93 2 -23.689391 -23.688669 0.0003609977798 0.001108974582 0.001092474256 6.73157692e-06 - 94 2 -23.69106071 -23.690538 0.0002613562827 0.0008320965464 0.0008610145179 9.660874814e-06 - 95 2 -23.69041347 -23.689722 0.0003457346634 0.0006189980852 0.0006251287867 2.007690472e-06 - 96 2 -23.69112017 -23.690581 0.0002695873992 6.844142524e-07 0 2.167048209e-07 - 97 2 -23.68949114 -23.688755 0.0003680713402 0.000634219332 0.0006251143895 2.750345855e-06 - 98 2 -23.68993696 -23.689312 0.0003124798969 0.0007662963501 0.0008290597083 2.173349057e-05 - 99 2 -23.68839163 -23.687388 0.0005018139739 0.001156621058 0.001120237475 1.485518992e-05 - 100 2 -23.69113661 -23.690664 0.0002363065402 0.0005992358271 0.0006109402589 2.79456826e-06 - 101 2 -23.69014901 -23.68941 0.0003695039501 0.0005451814818 0.0005883553348 1.140153319e-05 - 102 2 -23.69054723 -23.690035 0.0002561126532 0.0008786398025 0.0008810062429 8.026026275e-07 - 103 2 -23.69059119 -23.690015 0.0002880945927 0.0007930929532 0.0008450195264 1.787400401e-05 - 104 2 -23.69118906 -23.690752 0.0002185287753 0.0005719305735 0.0005996415596 7.157617687e-06 - 105 2 -23.69037491 -23.689825 0.0002749542343 0.0008764171698 0.0008800215906 1.45146386e-06 - 106 2 -23.69112131 -23.690562 0.0002796539984 0.0008188288107 0.0008560011682 1.242436835e-05 - 107 2 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1.336796768e-05 - 118 2 -23.69090774 -23.690482 0.0002128675476 0.0008668801255 0.0008740102974 2.516234784e-06 - 119 2 -23.6901574 -23.689613 0.0002721977 0.0007675814251 0.0008320192305 2.18370629e-05 - 120 2 -23.68832653 -23.687426 0.0004502654321 0.001122462247 0.00109577735 1.089218163e-05 - 121 2 -23.69021066 -23.689562 0.0003243300849 0.0006217844189 0.0006265237426 1.535196729e-06 - 122 2 -23.69106416 -23.6904 0.000332078955 3.605651384e-07 0 1.465798579e-07 - 123 2 -23.69111956 -23.690561 0.0002792816909 0.0005702729438 0.0005982273815 7.576614612e-06 - 124 2 -23.68968997 -23.689107 0.0002914868778 0.0007483147248 0.0008180073349 2.349172353e-05 - 125 2 -23.69086247 -23.690145 0.0003587368998 0.0008588475958 0.0008740766557 5.718922294e-06 - 126 2 -23.69099445 -23.690482 0.0002562253583 0.0005660052148 0.0005939983165 6.908960176e-06 - 127 2 -23.6904593 -23.689864 0.0002976481187 0.0008853717878 0.0008860124153 8.082990021e-07 + 28 2 -23.69025375 -23.689367 0.0004433771826 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1.978208084e-06 + 125 2 -23.69112303 -23.690145 0.0004890143863 0.0008742248103 0.0008740766557 1.981011359e-06 + 126 2 -23.6913827 -23.690482 0.0004503475374 0.0005944567035 0.0005939983165 2.228017722e-07 + 127 2 -23.69071568 -23.689864 0.0004258401688 0.0008855412647 0.0008860124153 7.974988649e-07 # Elastic_FCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 128 4 -46.43728542 -46.437936 0.0001626450003 0.0008699380546 0.001265949446 0.000159810518 - 129 4 -46.44098272 -46.438504 0.0006196793334 0.001008056379 0.001492549497 0.0001358659165 - 130 4 -46.43509565 -46.436378 0.0003205869265 0.0004738514003 0.000810592376 0.0001130001188 - 131 4 -46.44084409 -46.441551 0.0001767269201 0.001100740868 0.001283675193 7.575393558e-05 - 132 4 -46.41523302 -46.416957 0.000430993878 0.0009988875282 0.001186145859 6.940986383e-05 - 133 4 -46.43882323 -46.440495 0.000417942259 0.001031872922 0.001212440514 6.839941682e-05 - 134 4 -46.43787188 -46.437972 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0.0007183861402 0.0007573664899 3.367542372e-05 + 225 4 -46.44086815 -46.440293 0.0001437863411 0.0008909038159 0.0007725386722 2.803815795e-05 + 226 4 -46.44027214 -46.43839 0.0004705354103 0.0007078630658 0.0005612022808 3.305838607e-05 + 227 4 -46.44117429 -46.438916 0.0005645725036 0.0008843770876 0.001650878554 0.0001728223411 # GSF_110.xyz config # atoms energy DFT energy energy error force DFT force force error - 228 24 -278.9933445 -279.068761 0.003142354694 1.692350986 1.756353161 0.01395494688 - 229 24 -279.824043 -279.784296 0.001656124829 0.7982889465 0.9057668891 0.02170616886 - 230 24 -279.9037473 -279.901657 8.709478071e-05 0.2638797285 0.001565946359 0.01238187304 - 231 24 -279.6000076 -279.584238 0.0006570669246 1.126704672 1.035572248 0.02492910919 - 232 24 -279.8240448 -279.784283 0.001656743551 0.7982838922 0.9056396189 0.02167281211 - 233 24 -279.2868818 -279.302158 0.0006365092343 1.664561243 1.771965137 0.02794138066 - 234 24 -279.5809766 -279.55564 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0.8392614852 0.02284094444 - 246 24 -279.9037232 -279.896025 0.000320758095 0.2643627211 0.01060243293 0.01235457403 - 247 24 -279.1096371 -279.206496 0.004035787772 0.4293919986 0.005326518563 0.02510842567 - 248 24 -279.5809796 -279.55564 0.001055816243 1.439502132 1.4056319 0.02415493168 - 249 24 -279.8252596 -279.79264 0.001359150408 0.7268701068 0.8392625708 0.02283895029 + 228 24 -278.9717069 -279.068761 0.00404391926 1.716819424 1.756353161 0.02195802218 + 229 24 -279.8354386 -279.784296 0.002130942461 0.8360145728 0.9057668891 0.02306494628 + 230 24 -279.9209209 -279.901657 0.0008026609487 0.2958422804 0.001565946359 0.01411643638 + 231 24 -279.6113308 -279.584238 0.001128866679 1.136927043 1.035572248 0.02681092445 + 232 24 -279.8354403 -279.784283 0.002131552239 0.8360109726 0.9056396189 0.02305364116 + 233 24 -279.3024349 -279.302158 1.15389183e-05 1.736731497 1.771965137 0.03376123991 + 234 24 -279.5958842 -279.55564 0.001676840548 1.457718116 1.405626506 0.02601748315 + 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0.001035902694 0.2963181342 0.01060243293 0.01410272475 + 247 24 -279.0819586 -279.206496 0.005189058427 0.5487873888 0.005326518563 0.03225756879 + 248 24 -279.5958868 -279.55564 0.001676951748 1.457718296 1.4056319 0.02601845694 + 249 24 -279.8353873 -279.79264 0.00178113682 0.7694020155 0.8392625708 0.02365755133 # GSF_112.xyz config # atoms energy DFT energy energy error force DFT force force error - 250 30 -345.2194302 -345.175835 0.001453172219 1.275673678 1.057395322 0.04310171166 - 251 30 -346.429982 -346.361714 0.002275600797 1.076088445 1.220284939 0.03617125858 - 252 30 -345.9303869 -345.795524 0.004495429174 1.897442148 2.112860875 0.04280224386 - 253 30 -345.1833935 -345.164602 0.0006263839319 1.802396421 1.765832199 0.04720382489 - 254 30 -346.581828 -346.593523 0.0003898318776 0.4532938043 0.01148867129 0.03107683229 - 255 30 -346.4338667 -346.396186 0.001256021977 1.048659332 0.9954683928 0.03766535662 - 256 30 -345.2743022 -345.319406 0.001503458685 1.774319705 1.772040852 0.04684953889 - 257 30 -345.5338346 -345.594794 0.002031981587 1.943466053 1.516014157 0.05228957785 - 258 30 -346.0026767 -345.98566 0.000567222357 1.803644087 1.406252265 0.04772544092 - 259 30 -345.4676107 -345.383994 0.002787223882 1.244677864 0.963574308 0.04427040903 - 260 30 -346.5816282 -346.582564 3.11945428e-05 0.4532683294 0.0126740587 0.03114950228 - 261 30 -345.3599273 -345.452139 0.003073724179 2.908866087 2.787719406 0.05841941474 - 262 30 -346.5818279 -346.593523 0.0003898369304 0.4533012419 0.01148834 0.03107779145 - 263 30 -345.3672438 -345.281949 0.002843160236 1.91939834 1.873142686 0.0435442434 - 264 30 -345.9347559 -345.928661 0.0002031635502 2.391427168 2.100874472 0.04806343557 - 265 30 -345.0310079 -345.111657 0.002688301904 3.12119727 3.358068319 0.06214041225 - 266 30 -346.4270343 -346.367123 0.001997042705 1.167052089 1.335797131 0.03690005465 - 267 30 -346.5815755 -346.582565 3.298295771e-05 0.453313129 0.01254743735 0.03114622386 - 268 30 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0.0001646985577 2.048145282 1.516014157 0.06040129131 + 258 30 -346.0297766 -345.98566 0.001470552436 1.767328084 1.406252265 0.05243706594 + 259 30 -345.5053827 -345.383994 0.004046290074 1.336428926 0.963574308 0.05104902827 + 260 30 -346.5686342 -346.582564 0.0004643270312 0.526421098 0.0126740587 0.03760967886 + 261 30 -345.4208877 -345.452139 0.001041710894 3.011664848 2.787719406 0.06345658148 + 262 30 -346.5687922 -346.593523 0.0008243599182 0.5266289326 0.01148834 0.03755656502 + 263 30 -345.430312 -345.281949 0.004945434525 1.947208765 1.873142686 0.053370679 + 264 30 -345.9593202 -345.928661 0.001021972534 2.362723666 2.100874472 0.05002110354 + 265 30 -345.0137681 -345.111657 0.003262961904 3.19378194 3.358068319 0.06536435322 + 266 30 -346.4078756 -346.367123 0.001358420396 1.085590777 1.335797131 0.0463923468 + 267 30 -346.5685864 -346.582565 0.0004659541923 0.526487562 0.01254743735 0.03760886314 + 268 30 -344.8663405 -344.91356 0.001573981775 2.930409375 3.441834403 0.06927000066 + 269 30 -345.9709086 -345.836703 0.004473518532 1.391835048 1.608769148 0.05570544383 + 270 30 -345.0229889 -344.984307 0.001289397716 2.372018184 2.542628782 0.05571761863 + 271 30 -346.4089445 -346.393931 0.0005004510892 1.297845768 1.211680725 0.04319346136 # Liquid.xyz config # atoms energy DFT energy energy error force DFT force force error - 272 100 -1105.590096 -1105.601723 0.0001162691945 30.78912716 31.39853886 0.2186117183 - 273 100 -1099.540807 -1099.673012 0.001322053636 32.04330344 32.03167218 0.2116981856 - 274 100 -1121.631189 -1121.31506 0.003161289851 20.74421158 20.81076453 0.1963931548 + 272 100 -1105.559727 -1105.601723 0.0004199621562 30.70196159 31.39853886 0.2273901761 + 273 100 -1099.629534 -1099.673012 0.0004347785817 31.98646994 32.03167218 0.2226202016 + 274 100 -1121.431679 -1121.31506 0.00116618843 21.23863162 20.81076453 0.2037539128 # Surface.xyz config # atoms energy DFT energy energy error force DFT force force error - 275 24 -279.9037235 -279.911828 0.0003376874664 0.2643635005 0.002753093533 0.01258479451 - 276 48 -554.5134345 -555.359452 0.01762536412 0.7185343357 0.003020630398 0.0312489308 - 277 40 -459.3955427 -459.216162 0.004484516808 3.996419661 5.0461364 0.05618941544 - 278 40 -460.7264324 -461.144076 0.01044108928 0.7059327031 0.005582740008 0.03074471674 - 279 24 -279.8104002 -279.635146 0.007302257305 0.9227608459 1.288799837 0.02012876035 - 280 30 -346.5818289 -346.592525 0.000356535416 0.4532936548 0.008446203407 0.0307881804 - 281 30 -345.9839124 -345.744506 0.007980212952 2.680177524 3.124961367 0.05784101107 + 275 24 -279.920887 -279.911828 0.0003774582877 0.296318976 0.002753093533 0.01433130935 + 276 48 -554.2414783 -555.359452 0.02329111953 1.363107902 0.003020630398 0.05738245019 + 277 40 -459.5808403 -459.216162 0.009116956759 3.331496434 5.0461364 0.07877996941 + 278 40 -460.5932469 -461.144076 0.01377072696 0.8854449659 0.005582740008 0.038133369 + 279 24 -279.8214986 -279.635146 0.007764690787 0.9820124065 1.288799837 0.01857538165 + 280 30 -346.5687933 -346.592525 0.0007910579571 0.5266150861 0.008446203407 0.0372663318 + 281 30 -346.0051974 -345.744506 0.008689713287 2.266737978 3.124961367 0.06591071604 # Volume_A15.xyz config # atoms energy DFT energy energy error force DFT force force error - 282 8 -66.98798689 -66.990732 0.0003431390067 3.827416858e-14 0 6.468494721e-15 - 283 8 -72.96628082 -72.957807 0.001059227092 1.211802368e-13 0 1.920508746e-14 - 284 8 -94.143688 -94.145745 0.000257125591 3.721624509e-14 0 4.402582812e-15 - 285 8 -94.55735557 -94.554682 0.0003341959077 1.187850045e-14 0 1.781925544e-15 - 286 8 -79.41145355 -79.438363 0.003363681662 1.009702985e-13 0 1.500832155e-14 - 287 8 -69.62604251 -69.627817 0.0002218111013 2.680009461e-14 0 4.031208238e-15 - 288 8 -82.60385322 -82.604907 0.0001317222645 1.740759388e-14 0 2.855643962e-15 - 289 8 14.88830285 14.89048 0.0002721437311 9.750695944e-13 0 1.413039246e-13 - 290 8 -94.36280437 -94.367599 0.0005993284981 8.971621413e-15 0 1.482256275e-15 - 291 8 -89.25125222 -89.248227 0.0003781519376 1.243661168e-14 0 2.166561201e-15 - 292 8 -87.21491181 -87.211997 0.0003643507801 1.251889203e-14 0 1.771008109e-15 - 293 8 -93.65939482 -93.66897 0.001196897079 3.305428338e-15 0 5.541819129e-16 - 294 8 -7.985570317 -7.989166 0.0004494603313 8.786213709e-13 0 1.390927891e-13 - 295 8 -84.98384269 -84.982834 0.0001260857712 3.980899734e-15 0 5.70434903e-16 - 296 8 -92.53135011 -92.536373 0.0006278606476 2.967469007e-14 0 4.816893412e-15 - 297 8 -26.78616966 -26.77612 0.001256206936 3.102800558e-13 0 5.146052611e-14 - 298 8 -77.54581017 -77.544107 0.000212895695 1.264178492e-14 0 1.875814319e-15 - 299 8 -80.11383462 -80.114217 4.779791474e-05 1.331202698e-14 0 2.16117633e-15 - 300 8 -42.14006184 -42.143041 0.0003723953139 2.822963049e-13 0 4.750067913e-14 - 301 8 -91.04165426 -91.040671 0.0001229072395 7.485676725e-15 0 1.098441361e-15 - 302 8 -84.49883137 -84.499231 4.995374845e-05 7.866445923e-14 0 1.379546072e-14 - 303 8 -61.82539003 -61.825173 2.712926298e-05 3.173102543e-14 0 5.437779856e-15 - 304 8 -91.14446311 -91.156873 0.001551236432 1.097653015e-14 0 1.855223512e-15 - 305 8 -54.6438759 -54.658744 0.001858512894 3.475829345e-13 0 5.961273351e-14 - 306 8 -72.27918158 -72.277255 0.0002408221965 4.180061622e-15 0 6.816017658e-16 - 307 8 -74.92643999 -74.923334 0.0003882483241 2.815607609e-14 0 3.88780443e-15 - 308 8 -64.81821986 -64.798066 0.002519232997 1.06936381e-13 0 1.408638831e-14 - 309 8 -93.02801971 -93.048342 0.002540285949 2.076756428e-14 0 3.310565312e-15 - 310 8 -64.38349274 -64.38702 0.0004409073135 2.678134825e-14 0 3.622247178e-15 - 311 8 -88.38039336 -88.352871 0.003440294919 1.265255655e-13 0 1.64860349e-14 + 282 8 -67.00264021 -66.990732 0.001488526609 8.433430035e-15 0 1.336965839e-15 + 283 8 -72.95775647 -72.957807 6.315792708e-06 7.088626003e-14 0 1.005062642e-14 + 284 8 -94.15079086 -94.145745 0.0006307320023 2.170402335e-14 0 2.708210899e-15 + 285 8 -94.55576983 -94.554682 0.0001359786018 1.474084452e-14 0 1.937237964e-15 + 286 8 -79.41650977 -79.438363 0.002731654212 4.302362058e-14 0 6.723860473e-15 + 287 8 -69.63190553 -69.627817 0.0005110666829 3.590070062e-15 0 6.247172918e-16 + 288 8 -82.61402432 -82.604907 0.001139664905 9.096009272e-15 0 1.352072389e-15 + 289 8 14.88715334 14.89048 0.000415832519 3.320038954e-13 0 5.493357866e-14 + 290 8 -94.35602702 -94.367599 0.001446498011 1.908238335e-14 0 2.545843969e-15 + 291 8 -89.24943612 -89.248227 0.0001511402674 7.54841953e-15 0 1.151856388e-15 + 292 8 -87.22359372 -87.211997 0.001449590334 7.232075279e-15 0 1.256228917e-15 + 293 8 -93.64917611 -93.66897 0.002474235724 2.562826486e-15 0 4.045871452e-16 + 294 8 -7.97497105 -7.989166 0.001774368715 5.698724164e-13 0 8.465276413e-14 + 295 8 -84.99735716 -84.982834 0.001815394965 1.485442001e-15 0 2.388135985e-16 + 296 8 -92.51696416 -92.536373 0.002426104852 4.224677842e-14 0 7.148795445e-15 + 297 8 -26.79883499 -26.77612 0.002839373384 3.772762505e-13 0 5.060034838e-14 + 298 8 -77.53738459 -77.544107 0.0008403016067 4.809154091e-15 0 8.572425177e-16 + 299 8 -80.11476755 -80.114217 6.88189531e-05 5.306221667e-15 0 9.179578394e-16 + 300 8 -42.12903277 -42.143041 0.00175102934 1.938016048e-13 0 3.12814158e-14 + 301 8 -91.02990932 -91.040671 0.001345209538 7.38098726e-15 0 1.350193105e-15 + 302 8 -84.50933136 -84.499231 0.001262545442 4.180300391e-14 0 7.729855529e-15 + 303 8 -61.79844784 -61.825173 0.003340645524 1.168414611e-14 0 1.646613979e-15 + 304 8 -91.13057617 -91.156873 0.003287104192 3.607579674e-15 0 5.989900777e-16 + 305 8 -54.64916677 -54.658744 0.00119715387 1.601497784e-13 0 2.444645261e-14 + 306 8 -72.27319243 -72.277255 0.0005078214583 1.039035647e-15 0 1.511377828e-16 + 307 8 -74.91471811 -74.923334 0.001076985865 5.563241689e-15 0 9.461470959e-16 + 308 8 -64.81833246 -64.798066 0.002533307275 2.99850218e-14 0 4.936878452e-15 + 309 8 -93.03489705 -93.048342 0.001680619317 2.573747088e-14 0 3.514162457e-15 + 310 8 -64.39098034 -64.38702 0.0004950423838 2.536631397e-15 0 3.976130767e-16 + 311 8 -88.36401144 -88.352871 0.001392555055 1.89240372e-14 0 2.968102832e-15 # Volume_BCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 312 2 -16.76546353 -16.763625 0.0009192671691 1.212699512e-15 0 4.857225733e-16 - 313 2 16.31338414 16.314145 0.0003804315827 1.182778926e-12 0 4.12882691e-13 - 314 2 -21.20848354 -21.209071 0.000293730953 3.189326646e-15 0 1.063956697e-15 - 315 2 -15.78052762 -15.780524 1.811103151e-06 6.202317566e-14 0 2.24201083e-14 - 316 2 -19.00258978 -19.002205 0.0001923905217 1.926854485e-14 0 6.952960227e-15 - 317 2 -22.62176643 -22.620568 0.0005992168809 2.884911378e-15 0 1.045460015e-15 - 318 2 4.096808665 4.096885 3.816758895e-05 3.741786302e-13 0 1.404385867e-13 - 319 2 56.26172312 56.26276 0.0005184381272 8.366301526e-12 0 2.721097327e-12 - 320 2 -22.58744328 -22.585113 0.001165141578 9.78123182e-15 0 3.98755103e-15 - 321 2 -21.79543706 -21.795501 3.197206474e-05 1.275549143e-15 0 4.255854928e-16 - 322 2 33.109308 33.110078 0.0003850009294 2.274763793e-12 0 7.09025431e-13 - 323 2 -20.8844222 -20.885998 0.0007878975451 1.106051853e-15 0 3.978299172e-16 - 324 2 -23.5961218 -23.601336 0.002607101423 3.006899778e-15 0 1.102224775e-15 - 325 2 -23.2077541 -23.207313 0.0002205521151 1.180614329e-15 0 4.332727861e-16 - 326 2 -19.89740233 -19.898089 0.0003433340573 2.424451516e-14 0 9.880984919e-15 - 327 2 -23.40693176 -23.405474 0.0007288777524 9.708316041e-16 0 3.2439329e-16 - 328 2 -4.781947343 -4.781324 0.0003116714657 3.680136216e-13 0 1.166613102e-13 - 329 2 -18.86515602 -18.864936 0.0001100117393 6.877560573e-16 0 2.220446049e-16 - 330 2 -17.81226516 -17.813086 0.0004104196556 3.255642948e-15 0 9.957312752e-16 - 331 2 -11.19716174 -11.197201 1.963019423e-05 8.250084101e-14 0 2.777321197e-14 - 332 2 -23.6830762 -23.696705 0.0068144002 9.960070097e-16 0 3.171652755e-16 + 312 2 -16.76594323 -16.763625 0.00115911362 4.012577019e-16 0 1.272130549e-16 + 313 2 16.313727 16.314145 0.0002090020287 8.522977532e-13 0 2.912843577e-13 + 314 2 -21.21034402 -21.209071 0.0006365111695 6.872120685e-15 0 2.12792534e-15 + 315 2 -15.78459678 -15.780524 0.002036390743 5.336147029e-14 0 2.036655711e-14 + 316 2 -18.99841039 -19.002205 0.001897304912 2.239169155e-14 0 7.374370624e-15 + 317 2 -22.62451926 -22.620568 0.001975631086 1.859463356e-15 0 6.41269445e-16 + 318 2 4.098164524 4.096885 0.0006397617698 8.146391975e-14 0 2.873974207e-14 + 319 2 56.26275599 56.26276 2.005214956e-06 2.100111166e-12 0 7.880312523e-13 + 320 2 -22.58944013 -22.585113 0.002163562914 2.325595939e-15 0 9.205599246e-16 + 321 2 -21.79724013 -21.795501 0.0008695671552 1.041481514e-15 0 3.330669074e-16 + 322 2 33.11015633 33.110078 3.916334681e-05 1.075694196e-12 0 3.365178506e-13 + 323 2 -20.88315873 -20.885998 0.001419634749 1.267065587e-15 0 4.718447855e-16 + 324 2 -23.59568895 -23.601336 0.002823522575 5.608429792e-16 0 2.026949843e-16 + 325 2 -23.20858075 -23.207313 0.0006338753062 1.066968569e-15 0 3.531490757e-16 + 326 2 -19.89310508 -19.898089 0.00249195957 4.46325978e-15 0 1.79139111e-15 + 327 2 -23.40543387 -23.405474 2.006613724e-05 1.336732763e-15 0 4.332471881e-16 + 328 2 -4.783890308 -4.781324 0.00128315381 4.858288506e-14 0 1.599530693e-14 + 329 2 -18.86311292 -18.864936 0.000911541058 7.981839547e-16 0 2.821816854e-16 + 330 2 -17.81642586 -17.813086 0.001669930954 5.796780374e-16 0 1.700029006e-16 + 331 2 -11.19369733 -11.197201 0.001751837462 3.311244624e-14 0 1.066912762e-14 + 332 2 -23.68308621 -23.696705 0.006809392594 1.693791366e-15 0 6.36788076e-16 # Volume_FCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 333 4 -19.07841389 -19.075994 0.0006049723398 1.018652714e-13 0 2.024703286e-14 - 334 4 -34.87211108 -34.873619 0.0003769809051 8.249991772e-16 0 2.174186757e-16 - 335 4 -43.95972558 -43.950003 0.002430643777 4.180799486e-15 0 1.071733848e-15 - 336 4 -40.98585219 -40.991909 0.001514202439 1.189054378e-14 0 2.733653148e-15 - 337 4 -43.46008546 -43.453929 0.001539113897 3.655486063e-14 0 9.878493513e-15 - 338 4 -42.69085859 -42.686077 0.001195398517 2.146506265e-15 0 5.485520892e-16 - 339 4 -33.22059813 -33.224653 0.001013718033 7.591035762e-16 0 1.572815952e-16 - 340 4 -26.86377414 -26.862709 0.0002662848564 5.725711045e-14 0 1.369043767e-14 - 341 4 -25.51604685 -25.519883 0.0009590377171 1.658584347e-15 0 4.255854928e-16 - 342 4 3.460132383 3.463071 0.0007346541946 2.182699391e-13 0 5.340866638e-14 - 343 4 -31.59395144 -31.59595 0.0004996411987 1.017068833e-15 0 2.477763365e-16 - 344 4 -45.09577193 -45.100466 0.001173517475 6.496770062e-15 0 1.517577916e-15 - 345 4 -46.0469023 -46.052258 0.001338926013 1.781985772e-15 0 4.487151391e-16 - 346 4 -30.00338997 -30.001189 0.0005502420541 9.613811837e-16 0 2.509566629e-16 - 347 4 -22.85498614 -22.8504 0.001146535079 9.387787506e-16 0 2.312964635e-16 - 348 4 -9.16225517 -9.164691 0.0006089575763 2.206180903e-13 0 5.62426263e-14 - 349 4 -24.14468815 -24.150343 0.001413711299 1.120647477e-15 0 2.457524924e-16 - 350 4 -46.43557172 -46.426795 0.002194180268 1.341245294e-15 0 3.064678141e-16 - 351 4 -28.45561445 -28.451145 0.001117361714 9.07054775e-15 0 2.577220844e-15 - 352 4 40.34030176 40.341566 0.0003160603757 1.50502252e-12 0 3.054972905e-13 - 353 4 19.61809163 19.617912 4.490843383e-05 1.698568363e-12 0 4.18785676e-13 - 354 4 -26.95690787 -26.954384 0.0006309677493 7.906077178e-16 0 2.046973702e-16 - 355 4 -46.32832628 -46.323696 0.001157569313 3.260002833e-15 0 8.806612846e-16 - 356 4 -45.82138829 -45.828947 0.001889677937 4.084847847e-14 0 1.175275155e-14 - 357 4 -38.16589812 -38.16029 0.001402029393 5.456636046e-16 0 1.249000903e-16 - 358 4 -32.91421743 -32.919741 0.001380892167 3.810082848e-13 0 1.096207905e-13 - 359 4 -41.26211046 -41.272675 0.002641135637 5.547738101e-14 0 1.600581974e-14 - 360 4 -39.75017786 -39.753322 0.0007860339419 1.510993213e-15 0 3.589263898e-16 - 361 4 -37.55547526 -37.547435 0.002010064278 2.658340647e-14 0 6.28828225e-15 - 362 4 -36.52953089 -36.52595 0.0008952228418 1.286374366e-15 0 3.654484123e-16 - 363 4 -45.01232242 -45.016087 0.0009411446299 3.071164652e-15 0 8.050562531e-16 + 333 4 -19.07363596 -19.075994 0.0005895101293 4.744184646e-14 0 1.121839347e-14 + 334 4 -34.87911157 -34.873619 0.001373141693 4.002966042e-16 0 9.251858539e-17 + 335 4 -43.95312198 -43.950003 0.0007797443801 1.487847762e-15 0 3.765795546e-16 + 336 4 -40.99484537 -40.991909 0.0007340918731 1.024027935e-14 0 2.497098304e-15 + 337 4 -43.44688586 -43.453929 0.001760783937 2.080760694e-14 0 5.916112349e-15 + 338 4 -42.69057262 -42.686077 0.00112390432 1.998733218e-15 0 4.943600506e-16 + 339 4 -33.22567661 -33.224653 0.0002559021662 4.260079648e-16 0 1.055290115e-16 + 340 4 -26.86518981 -26.862709 0.000620202298 3.30154489e-14 0 8.689119658e-15 + 341 4 -25.52095377 -25.519883 0.0002676914907 2.917844077e-16 0 6.909981846e-17 + 342 4 3.462101341 3.463071 0.000242414808 1.321700604e-13 0 2.977725127e-14 + 343 4 -31.59322684 -31.59595 0.0006807907753 4.683657011e-16 0 9.150666336e-17 + 344 4 -45.10086836 -45.100466 0.0001005902169 3.741584228e-15 0 7.967661255e-16 + 345 4 -46.05341338 -46.052258 0.0002888450905 1.018058058e-15 0 2.094678597e-16 + 346 4 -29.99832748 -30.001189 0.0007153788568 3.4163484e-16 0 8.745897525e-17 + 347 4 -22.85257324 -22.8504 0.0005433091987 3.959731956e-16 0 9.945747929e-17 + 348 4 -9.165925325 -9.164691 0.0003085812783 8.013605855e-14 0 2.041068414e-14 + 349 4 -24.14844551 -24.150343 0.0004743736101 4.96955133e-16 0 1.089984584e-16 + 350 4 -46.43546878 -46.426795 0.002168446192 2.711261249e-15 0 7.569176767e-16 + 351 4 -28.45126718 -28.451145 3.054605655e-05 2.111630941e-15 0 5.944319111e-16 + 352 4 40.34134283 40.341566 5.579175618e-05 3.840031105e-13 0 9.119107921e-14 + 353 4 19.618876 19.617912 0.0002410012157 2.106620358e-13 0 5.32965743e-14 + 354 4 -26.95747281 -26.954384 0.0007722034486 3.954560803e-16 0 9.36750677e-17 + 355 4 -46.33491992 -46.323696 0.002805981158 1.837536497e-15 0 4.186465989e-16 + 356 4 -45.83316796 -45.828947 0.001055241196 4.737632476e-15 0 1.163348931e-15 + 357 4 -38.1605867 -38.16029 7.417568812e-05 5.172153026e-16 0 1.306825019e-16 + 358 4 -32.91257357 -32.919741 0.001791856518 8.893846158e-14 0 2.52645127e-14 + 359 4 -41.2675263 -41.272675 0.001287175541 1.617292819e-15 0 4.076848632e-16 + 360 4 -39.74460495 -39.753322 0.00217926144 9.335257346e-16 0 2.214144389e-16 + 361 4 -37.55548159 -37.547435 0.002011648542 1.092190914e-14 0 2.878701328e-15 + 362 4 -36.53186903 -36.52595 0.001479758697 3.465281115e-16 0 8.789265612e-17 + 363 4 -45.01550144 -45.016087 0.0001463897866 2.17774065e-15 0 5.874930172e-16 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod index 936739d850..78f600d5cb 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod +++ b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod @@ -2,19 +2,19 @@ --------------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force --------------------------------------------------------------------------------------------------- -Displaced_A15.xyz 9 576 0.000485 0.000601 0.061564 0.076587 -Displaced_BCC.xyz 9 486 0.002661 0.002932 0.088772 0.113705 -Displaced_FCC.xyz 9 432 0.001164 0.001236 0.042531 0.054431 -Elastic_BCC.xyz 100 200 0.000296 0.000303 0.000007 0.000011 -Elastic_FCC.xyz 100 400 0.000264 0.000323 0.000114 0.000167 -GSF_110.xyz 22 528 0.001471 0.001831 0.022262 0.037345 -GSF_112.xyz 22 660 0.001658 0.002080 0.043744 0.069580 -Liquid.xyz 3 300 0.001533 0.001979 0.208901 0.265429 -Surface.xyz 7 236 0.006933 0.008921 0.035684 0.076213 -Volume_A15.xyz 30 240 0.000826 0.001268 0.000000 0.000000 -Volume_BCC.xyz 21 42 0.000804 0.001663 0.000000 0.000000 -Volume_FCC.xyz 31 124 0.001122 0.001284 0.000000 0.000000 +Displaced_A15.xyz 9 576 0.000554 0.000680 0.066393 0.083014 +Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461 +Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 +Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 +Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 +GSF_110.xyz 22 528 0.001852 0.002260 0.027302 0.044765 +GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 +Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 +Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 +Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000 +Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000 +Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000 --------------------------------------------------------------------------------------------------- -All files 363 4224 0.000808 0.001667 0.049418 0.094072 +All files 363 4224 0.001053 0.002171 0.059051 0.106960 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** diff --git a/potentials/Ta_coeff.pod b/potentials/Ta_coeff.pod index 9af4c6dbf5..22fe59a6c3 100644 --- a/potentials/Ta_coeff.pod +++ b/potentials/Ta_coeff.pod @@ -1,33 +1,33 @@ POD_coefficients: 32 --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 +-4.44242 +4.10218 +-2.36987 +-3.92184 +0.83796 +-0.79457 +0.26230 +-21.24294 +-15.38460 +-38.44056 +8.29872 +-42.54514 +2.79976 +3.76109 +5.23499 +0.04878 +2.96006 +0.09101 +-0.19257 +-0.24326 +-0.16735 +0.53738 +0.02236 +-0.00154 +0.02488 +-0.00565 +0.07672 +-0.05894 +-0.05604 +-0.12664 +0.11723 +0.00262 \ No newline at end of file diff --git a/src/ML-POD/fitpod_command.cpp b/src/ML-POD/fitpod_command.cpp index 4006b43730..6fb70a23d8 100644 --- a/src/ML-POD/fitpod_command.cpp +++ b/src/ML-POD/fitpod_command.cpp @@ -44,7 +44,7 @@ using MathSpecial::powint; #define MAXLINE 1024 -static constexpr double SMALL = 1.0e-12; +static constexpr double SMALL = 1.0e-10; void FitPOD::command(int narg, char **arg) { @@ -1245,6 +1245,30 @@ void FitPOD::least_squares_fit(datastruct data) MPI_Allreduce(MPI_IN_PLACE, desc.A, nd*nd, MPI_DOUBLE, MPI_SUM, world); if (comm->me == 0) { + + // symmetrize A + + for (int i = 0; i fabs(desc.b[i])) ? maxb : fabs(desc.b[i]); + + maxb = 1.0/maxb; + for (int i = 0; ipod.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; + // compute the inverse of A + +// int lwork = 10*nd; +// int info; +// int *ipiv; +// double *work; +// memory->create(ipiv, nd, "ipiv"); +// memory->create(work, lwork, "work"); +// DGETRF(&nd, &nd, desc.A, &nd,ipiv, &info); +// DGETRI(&nd, desc.A, &nd, ipiv, work, &lwork, &info); +// memory->destroy(ipiv); +// memory->destroy(work); + + // compute c = inverse(A) * b + +// for (int i = 0; ipod.filenametag + "_coefficients" + ".pod"; FILE *fp = fopen(filename.c_str(), "w"); + //int prec = utils::inumeric(FLERR,podptr->pod.precision,false,lmp); + std::string prec = "{:<10." + podptr->pod.precision + "f}\n"; + fmt::print(fp, "POD_coefficients: {}\n", nd); for (int count = 0; count < nd; count++) { - fmt::print(fp, "{} \n", desc.c[count]); - } + fmt::print(fp, prec.c_str(), desc.c[count]); + } fclose(fp); utils::logmesg(lmp, "**************** End of Least-Squares Fitting ****************\n"); }