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Update fitpod

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exapde
2022-12-01 09:27:16 -05:00
parent db8b4af924
commit 196f16325c
2 changed files with 376 additions and 375 deletions
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examples/PACKAGES/pod/Ta/Ta_training_analysis.pod
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@ -1,387 +1,387 @@
# Displaced_A15.xyz # Displaced_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | config # atoms energy DFT energy energy error force DFT force force error
1 64 -753.4390371883142 -754.220443 0.012209465807591968 7.735924624311095 8.398670476926332 0.11471486425390308 1 64 -753.4390372 -754.220443 0.01220946581 7.735924624 8.398670477 0.1147148643
2 64 -752.9893805956235 -753.865255 0.01368553756838331 8.849199813515922 9.134430544814492 0.1287092094838365 2 64 -752.9893806 -753.865255 0.01368553757 8.849199814 9.134430545 0.1287092095
3 64 -753.3208522383574 -754.0221 0.010956996275666597 8.322448690052669 9.01726110188127 0.11543646534139868 3 64 -753.3208522 -754.0221 0.01095699628 8.32244869 9.017261102 0.1154364653
4 64 -753.5955479873617 -754.279613 0.010688515822474542 7.708631396481507 8.381725091649153 0.10577524248581281 4 64 -753.595548 -754.279613 0.01068851582 7.708631396 8.381725092 0.1057752425
5 64 -753.0525448626341 -753.777209 0.01132287714634117 8.902153447393834 9.478314476700007 0.11903245162926333 5 64 -753.0525449 -753.777209 0.01132287715 8.902153447 9.478314477 0.1190324516
6 64 -753.3492631141221 -754.048643 0.01092781071684179 7.810233094328555 8.465317937559755 0.11274191144517283 6 64 -753.3492631 -754.048643 0.01092781072 7.810233094 8.465317938 0.1127419114
7 64 -753.6490826341914 -754.317603 0.010445630715759435 7.444807429875485 8.127690490502268 0.10226834483132667 7 64 -753.6490826 -754.317603 0.01044563072 7.44480743 8.127690491 0.1022683448
8 64 -753.32753515846 -753.969161 0.010025403774061914 8.52920112993267 9.425464951766411 0.10637303034619959 8 64 -753.3275352 -753.969161 0.01002540377 8.52920113 9.425464952 0.1063730303
9 64 -753.3951654908428 -754.141988 0.011669101705580331 8.169917991973906 8.821346913268911 0.1139580361198143 9 64 -753.3951655 -754.141988 0.01166910171 8.169917992 8.821346913 0.1139580361
# Displaced_BCC.xyz # Displaced_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | config # atoms energy DFT energy energy error force DFT force force error
10 54 -631.7256314067248 -631.019667 0.013073414939347676 15.43137976831244 16.625876002911852 0.2644440995180555 10 54 -631.7256314 -631.019667 0.01307341494 15.43137977 16.625876 0.2644440995
11 54 -632.2717820737765 -631.719595 0.010225686551416823 14.520227658943742 15.58666626272206 0.2234292007779398 11 54 -632.2717821 -631.719595 0.01022568655 14.52022766 15.58666626 0.2234292008
12 54 -631.9433981955067 -631.386255 0.010317466583457089 15.214742440749932 15.923788831679882 0.22596574544494924 12 54 -631.9433982 -631.386255 0.01031746658 15.21474244 15.92378883 0.2259657454
13 54 -633.0715327033122 -632.575826 0.009179753765040375 13.387222633512346 14.55977161807516 0.204686057337303 13 54 -633.0715327 -632.575826 0.009179753765 13.38722263 14.55977162 0.2046860573
14 54 -630.8934956969555 -630.450212 0.008208957351028116 16.55208943682467 16.963407263806737 0.23634113203777507 14 54 -630.8934957 -630.450212 0.008208957351 16.55208944 16.96340726 0.236341132
15 54 -632.0720278107077 -631.669379 0.007456459457549264 15.243544753110454 16.057573148572235 0.22775532118460526 15 54 -632.0720278 -631.669379 0.007456459458 15.24354475 16.05757315 0.2277553212
16 54 -632.802645523698 -632.431277 0.006877194883294898 14.2114664258239 14.698107183802986 0.20251384204702003 16 54 -632.8026455 -632.431277 0.006877194883 14.21146643 14.69810718 0.202513842
17 54 -631.680208998728 -630.960068 0.013335944420888339 14.712341546525474 15.9907314848333 0.2281495621651289 17 54 -631.680209 -630.960068 0.01333594442 14.71234155 15.99073148 0.2281495622
18 54 -625.0384776587186 -623.378198 0.030745919605900934 23.40214754435865 24.67640432462571 0.3498682765920348 18 54 -625.0384777 -623.378198 0.03074591961 23.40214754 24.67640432 0.3498682766
# Displaced_FCC.xyz # Displaced_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | config # atoms energy DFT energy energy error force DFT force force error
19 48 -555.969904815311 -555.899463 0.0014675378189797546 6.076723564568183 6.084617062577644 0.07097225533172778 19 48 -555.9699048 -555.899463 0.001467537819 6.076723565 6.084617063 0.07097225533
20 48 -555.9513725474736 -555.922478 0.0006019697390347764 6.276808110532802 6.297071211051453 0.09304007759688171 20 48 -555.9513725 -555.922478 0.000601969739 6.276808111 6.297071211 0.0930400776
21 48 -555.8352575479919 -555.800269 0.000728928083165196 6.149373534090429 6.021098635803518 0.08156835087195236 21 48 -555.8352575 -555.800269 0.0007289280832 6.149373534 6.021098636 0.08156835087
22 48 -556.2646335350813 -556.196151 0.0014267194808610384 5.061971950438771 5.127955094071613 0.08671676174522915 22 48 -556.2646335 -556.196151 0.001426719481 5.06197195 5.127955094 0.08671676175
23 48 -555.6280533651646 -555.488929 0.002898424274263789 6.842691153020981 7.050223458554702 0.08140861877545956 23 48 -555.6280534 -555.488929 0.002898424274 6.842691153 7.050223459 0.08140861878
24 48 -556.1096232717318 -556.027926 0.0017020264944136443 5.657586162368862 5.611881174158804 0.07972132595721448 24 48 -556.1096233 -556.027926 0.001702026494 5.657586162 5.611881174 0.07972132596
25 48 -556.0586145384509 -555.968399 0.0018794903843944628 5.8765172187696 5.9792171885302 0.07481336528039453 25 48 -556.0586145 -555.968399 0.001879490384 5.876517219 5.979217189 0.07481336528
26 48 -556.0087786423783 -556.047132 0.0007990282837866403 5.74973736848915 5.544452585448 0.08230729051939972 26 48 -556.0087786 -556.047132 0.0007990282838 5.749737368 5.544452585 0.08230729052
27 48 -555.8257619324029 -555.747848 0.0016232069250605718 6.360724172500975 6.478925680043952 0.09531889945060759 27 48 -555.8257619 -555.747848 0.001623206925 6.360724173 6.47892568 0.09531889945
# Elastic_BCC.xyz # Elastic_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | config # atoms energy DFT energy energy error force DFT force force error
28 2 -23.683550425737614 -23.689367 0.002908287131193177 0.0006476690654891145 0.0006222748588847215 7.473204313680527e-06 28 2 -23.68355043 -23.689367 0.002908287131 0.0006476690655 0.0006222748589 7.473204314e-06
29 2 -23.682831250858055 -23.689888 0.003528374570972659 0.000643276149049826 0.0006166052221640683 7.1271217620395385e-06 29 2 -23.68283125 -23.689888 0.003528374571 0.000643276149 0.0006166052222 7.127121762e-06
30 2 -23.68295261398044 -23.689996 0.0035216930097803356 0.0009101925776760112 0.0008810425642385276 1.137157330071999e-05 30 2 -23.68295261 -23.689996 0.00352169301 0.0009101925777 0.0008810425642 1.13715733e-05
31 2 -23.68109878546453 -23.690957 0.004929107267734878 1.0425659459469606e-06 0 4.159514932622835e-07 31 2 -23.68109879 -23.690957 0.004929107268 1.042565946e-06 0 4.159514933e-07
32 2 -23.679217057072705 -23.690521 0.005651971463647598 0.0006251577956327515 0.0005982273815197694 7.343258080746786e-06 32 2 -23.67921706 -23.690521 0.005651971464 0.0006251577956 0.0005982273815 7.343258081e-06
33 2 -23.677874583378518 -23.69038 0.006252708310741539 0.0006209549872866152 0.0005925723584508478 7.867521622667099e-06 33 2 -23.67787458 -23.69038 0.006252708311 0.0006209549873 0.0005925723585 7.867521623e-06
34 2 -23.684170458769703 -23.689202 0.002515770615149293 0.0006510533206477159 0.000627936302502093 6.902840555390397e-06 34 2 -23.68417046 -23.689202 0.002515770615 0.0006510533206 0.0006279363025 6.902840555e-06
35 2 -23.6817142271379 -23.690482 0.0043838864310501435 0.0009007679091664014 0.0008640138887772579 1.2830088200696247e-05 35 2 -23.68171423 -23.690482 0.004383886431 0.0009007679092 0.0008640138888 1.28300882e-05
36 2 -23.683028429384336 -23.689902 0.003436785307831869 0.0006422803191510104 0.0006152154094299004 8.366794318520534e-06 36 2 -23.68302843 -23.689902 0.003436785308 0.0006422803192 0.0006152154094 8.366794319e-06
37 2 -23.680657088615856 -23.690563 0.004952955692072436 0.0006308861644473481 0.0006038725030997851 7.233701491974039e-06 37 2 -23.68065709 -23.690563 0.004952955692 0.0006308861644 0.0006038725031 7.233701492e-06
38 2 -23.683393925876146 -23.690207 0.003406537061927395 0.0011163849318186075 0.001073697350280795 1.742887299793318e-05 38 2 -23.68339393 -23.690207 0.003406537062 0.001116384932 0.00107369735 1.7428873e-05
39 2 -23.683710082445202 -23.689285 0.0027874587773997206 0.0009201854955894811 0.0008900134830439369 1.0813707654398404e-05 39 2 -23.68371008 -23.689285 0.002787458777 0.0009201854956 0.000890013483 1.081370765e-05
40 2 -23.68346034101502 -23.689768 0.00315382949248999 0.0011184689906517506 0.0010802490453594485 1.5612634593006028e-05 40 2 -23.68346034 -23.689768 0.003153829492 0.001118468991 0.001080249045 1.561263459e-05
41 2 -23.68226028413025 -23.68968 0.0037098579348739946 0.0009056805415750813 0.0008680034562143172 1.2942261574573714e-05 41 2 -23.68226028 -23.68968 0.003709857935 0.0009056805416 0.0008680034562 1.294226157e-05
42 2 -23.68261525325416 -23.690074 0.0037293733729200085 0.0014343132477624152 0.001373818765339883 2.3643108498040922e-05 42 2 -23.68261525 -23.690074 0.003729373373 0.001434313248 0.001373818765 2.36431085e-05
43 2 -23.68471120323133 -23.688108 0.0016983983843346095 0.0006578004864109103 0.0006336134468270066 7.710526622407554e-06 43 2 -23.6847112 -23.688108 0.001698398384 0.0006578004864 0.0006336134468 7.710526622e-06
44 2 -23.684069319352503 -23.689241 0.002585840323748201 0.0009210090641231295 0.0008880101350772974 1.1437396055538247e-05 44 2 -23.68406932 -23.689241 0.002585840324 0.0009210090641 0.0008880101351 1.143739606e-05
45 2 -23.683864034166927 -23.68952 0.002827982916537408 0.0009167488520226046 0.0008860011286674525 1.0705800766461788e-05 45 2 -23.68386403 -23.68952 0.002827982917 0.000916748852 0.0008860011287 1.070580077e-05
46 2 -23.68526333130852 -23.686278 0.0005073343457411283 0.0006658873064479383 0.0006406777661195993 8.368568053270062e-06 46 2 -23.68526333 -23.686278 0.0005073343457 0.0006658873064 0.0006406777661 8.368568053e-06
47 2 -23.676313172280313 -23.690097 0.006891913859844223 0.0008723081634423558 0.0008410160521654744 1.0770086672601711e-05 47 2 -23.67631317 -23.690097 0.00689191386 0.0008723081634 0.0008410160522 1.077008667e-05
48 2 -23.67837071762589 -23.690811 0.006220141187055717 0.0008799687221560049 0.0008500070587942196 1.056363950480386e-05 48 2 -23.67837072 -23.690811 0.006220141187 0.0008799687222 0.0008500070588 1.05636395e-05
49 2 -23.679834898397225 -23.690266 0.005215550801388247 0.0010902204435188458 0.0010443227470470994 1.8746540560027915e-05 49 2 -23.6798349 -23.690266 0.005215550801 0.001090220444 0.001044322747 1.874654056e-05
50 2 -23.68211557119403 -23.690597 0.004240714402985901 0.001104089135016636 0.0010508330029076933 2.1742368843564736e-05 50 2 -23.68211557 -23.690597 0.004240714403 0.001104089135 0.001050833003 2.174236884e-05
51 2 -23.680523087762776 -23.690673 0.005074956118612306 0.0006301839900262931 0.0006038907185907066 7.629836622010858e-06 51 2 -23.68052309 -23.690673 0.005074956119 0.00063018399 0.0006038907186 7.629836622e-06
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53 2 -23.68193367037301 -23.690693 0.004379664813495054 0.0008999859846277528 0.00085901105930017 1.4706473059153044e-05 53 2 -23.68193367 -23.690693 0.004379664813 0.0008999859846 0.0008590110593 1.470647306e-05
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55 2 -23.68428236213968 -23.688943 0.0023303189301593363 0.000921865410437537 0.0008800306812833288 1.57508642566642e-05 55 2 -23.68428236 -23.688943 0.00233031893 0.0009218654104 0.0008800306813 1.575086426e-05
56 2 -23.67844250054911 -23.690136 0.005846749725444411 0.0006229280953914929 0.0005939966329870902 8.16500915370181e-06 56 2 -23.6784425 -23.690136 0.005846749725 0.0006229280954 0.000593996633 8.165009154e-06
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58 2 -23.683650087749008 -23.689801 0.003075456125495535 0.0009146886953764765 0.0008740011441640107 1.3790683045878437e-05 58 2 -23.68365009 -23.689801 0.003075456125 0.0009146886954 0.0008740011442 1.379068305e-05
59 2 -23.681502954525868 -23.690408 0.004452522737066644 8.676768102810234e-07 0 3.2406803953440727e-07 59 2 -23.68150295 -23.690408 0.004452522737 8.676768103e-07 0 3.240680395e-07
60 2 -23.68117698949833 -23.690362 0.0045925052508355435 0.0006335685120913556 0.0006067503605272931 9.151648824880544e-06 60 2 -23.68117699 -23.690362 0.004592505251 0.0006335685121 0.0006067503605 9.151648825e-06
61 2 -23.672313219397015 -23.688881 0.008283890301491681 0.0008552029724099724 0.000825005454527423 1.0602961343158056e-05 61 2 -23.67231322 -23.688881 0.008283890301 0.0008552029724 0.0008250054545 1.060296134e-05
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69 2 -23.67585869408918 -23.690006 0.007073652955410736 0.0006135944989233835 0.0005897694464788762 7.837788495662471e-06 69 2 -23.67585869 -23.690006 0.007073652955 0.0006135944989 0.0005897694465 7.837788496e-06
70 2 -23.67775880833069 -23.690571 0.006406095834654124 0.0006197498869370832 0.0005939781140749213 7.168263879519516e-06 70 2 -23.67775881 -23.690571 0.006406095835 0.0006197498869 0.0005939781141 7.16826388e-06
71 2 -23.682719000540963 -23.690213 0.0037469997295183077 0.0011105542834847434 0.0010843154522554772 1.0715211756842628e-05 71 2 -23.682719 -23.690213 0.00374699973 0.001110554283 0.001084315452 1.071521176e-05
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74 2 -23.676752401329775 -23.69027 0.0067587993351132525 7.176914060477091e-07 0 2.1257441499995347e-07 74 2 -23.6767524 -23.69027 0.006758799335 7.17691406e-07 0 2.12574415e-07
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76 2 -23.679997158938242 -23.69061 0.005306420530878597 9.682976330032733e-07 0 3.952489817701365e-07 76 2 -23.67999716 -23.69061 0.005306420531 9.68297633e-07 0 3.952489818e-07
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80 2 -23.68317941060262 -23.689988 0.00340429469869008 0.0006441846418813761 0.0006194465271514563 7.196144074985592e-06 80 2 -23.68317941 -23.689988 0.003404294699 0.0006441846419 0.0006194465272 7.196144075e-06
81 2 -23.683237678741573 -23.689613 0.003187660629214051 0.0009115392712285837 0.0008740732234773012 1.4947900806695268e-05 81 2 -23.68323768 -23.689613 0.003187660629 0.0009115392712 0.0008740732235 1.494790081e-05
82 2 -23.68183236155761 -23.690678 0.004422819221193919 0.000636407833673506 0.000612375701673409 7.224859321815426e-06 82 2 -23.68183236 -23.690678 0.004422819221 0.0006364078337 0.0006123757017 7.224859322e-06
83 2 -23.681980869017128 -23.69017 0.004094565491435276 0.0009027683695278521 0.0008750051428420292 9.384211415942238e-06 83 2 -23.68198087 -23.69017 0.004094565491 0.0009027683695 0.0008750051428 9.384211416e-06
84 2 -23.684851886049337 -23.687892 0.0015200569753321957 0.0011405066887680182 0.0011120701416727273 1.1609338029473453e-05 84 2 -23.68485189 -23.687892 0.001520056975 0.001140506689 0.001112070142 1.160933803e-05
85 2 -23.682730047783487 -23.690132 0.0037009761082558157 0.0009071538361789879 0.0008680184329840007 1.4544158109176198e-05 85 2 -23.68273005 -23.690132 0.003700976108 0.0009071538362 0.000868018433 1.454415811e-05
86 2 -23.680199604596197 -23.690843 0.00532169770190194 0.0006294962316617406 0.0006081134762525825 5.6732020915965266e-06 86 2 -23.6801996 -23.690843 0.005321697702 0.0006294962317 0.0006081134763 5.673202092e-06
87 2 -23.679598831895834 -23.690598 0.005499584052083506 0.0012573990276113969 0.0012176748334428202 1.1962461949183894e-05 87 2 -23.67959883 -23.690598 0.005499584052 0.001257399028 0.001217674833 1.196246195e-05
88 2 -23.678714550586964 -23.690656 0.005970724706518382 0.0006241805738116812 0.0006024765555604633 6.895067848726288e-06 88 2 -23.67871455 -23.690656 0.005970724707 0.0006241805738 0.0006024765556 6.895067849e-06
89 2 -23.67886884548454 -23.690254 0.005692577257729425 0.0010830560674483694 0.0010434960469498675 1.6155323451328974e-05 89 2 -23.67886885 -23.690254 0.005692577258 0.001083056067 0.001043496047 1.615532345e-05
90 2 -23.67963601243346 -23.690694 0.005528993783270764 0.0006263875607565158 0.0006010740387007244 7.903537073038072e-06 90 2 -23.67963601 -23.690694 0.005528993783 0.0006263875608 0.0006010740387 7.903537073e-06
91 2 -23.682043199464847 -23.690097 0.00402690026757746 0.0009027574440824789 0.0008730234819293235 1.1234811180064037e-05 91 2 -23.6820432 -23.690097 0.004026900268 0.0009027574441 0.0008730234819 1.123481118e-05
92 2 -23.684779030572862 -23.688402 0.001811484713568845 0.000656595245806451 0.0006321803540129985 7.524679904295728e-06 92 2 -23.68477903 -23.688402 0.001811484714 0.0006565952458 0.000632180354 7.524679904e-06
93 2 -23.68426766364095 -23.688669 0.002200668179526133 0.001131884115261862 0.0010924742559895863 1.608896951635412e-05 93 2 -23.68426766 -23.688669 0.00220066818 0.001131884115 0.001092474256 1.608896952e-05
94 2 -23.68019582694176 -23.690538 0.005171086529120572 0.0008909214439714796 0.0008610145178799253 1.0067272000442276e-05 94 2 -23.68019583 -23.690538 0.005171086529 0.000890921444 0.0008610145179 1.0067272e-05
95 2 -23.682919676289462 -23.689722 0.0034011618552689526 0.0006455664033583866 0.0006251287867311823 7.046464181010548e-06 95 2 -23.68291968 -23.689722 0.003401161855 0.0006455664034 0.0006251287867 7.046464181e-06
96 2 -23.678972792209365 -23.690581 0.005804103895318491 7.440744002158216e-07 0 2.3516678609663012e-07 96 2 -23.67897279 -23.690581 0.005804103895 7.440744002e-07 0 2.351667861e-07
97 2 -23.684102154394786 -23.688755 0.0023264228026071976 0.0006510215456861809 0.0006251143895320279 8.030696504037555e-06 97 2 -23.68410215 -23.688755 0.002326422803 0.0006510215457 0.0006251143895 8.030696504e-06
98 2 -23.673697689408623 -23.689312 0.007807155295688872 0.0008603705074035972 0.0008290597083443387 1.2755096293944333e-05 98 2 -23.67369769 -23.689312 0.007807155296 0.0008603705074 0.0008290597083 1.275509629e-05
99 2 -23.684908080415497 -23.687388 0.0012399597922509997 0.001144248929250722 0.0011202374748239769 9.804227974063973e-06 99 2 -23.68490808 -23.687388 0.001239959792 0.001144248929 0.001120237475 9.804227974e-06
100 2 -23.681765120793166 -23.690664 0.004449439603417815 0.0006357550039520339 0.000610940258945177 6.0390826062011594e-06 100 2 -23.68176512 -23.690664 0.004449439603 0.000635755004 0.0006109402589 6.039082606e-06
101 2 -23.67452535831541 -23.68941 0.007442320842294237 0.0006109707494397281 0.0005883553348105209 7.479344566578588e-06 101 2 -23.67452536 -23.68941 0.007442320842 0.0006109707494 0.0005883553348 7.479344567e-06
102 2 -23.683232527523703 -23.690035 0.0034012362381492522 0.0009114851251135595 0.0008810062428836699 1.0600382232015204e-05 102 2 -23.68323253 -23.690035 0.003401236238 0.0009114851251 0.0008810062429 1.060038223e-05
103 2 -23.675868567267184 -23.690015 0.007073216366407564 0.0008691580575241224 0.0008450195264016091 9.413577363676674e-06 103 2 -23.67586857 -23.690015 0.007073216366 0.0008691580575 0.0008450195264 9.413577364e-06
104 2 -23.678580559542446 -23.690752 0.0060857202287767365 0.0006235474066256351 0.0005996415596004001 6.797602647108743e-06 104 2 -23.67858056 -23.690752 0.006085720229 0.0006235474066 0.0005996415596 6.797602647e-06
105 2 -23.68299431802789 -23.689825 0.003415340986054005 0.000912109265955469 0.0008800215906442294 1.1017207655769643e-05 105 2 -23.68299432 -23.689825 0.003415340986 0.000912109266 0.0008800215906 1.101720766e-05
106 2 -23.67878042407107 -23.690562 0.005890787964464295 0.000883510288664074 0.0008560011682235019 9.575577108669783e-06 106 2 -23.67878042 -23.690562 0.005890787964 0.0008835102887 0.0008560011682 9.575577109e-06
107 2 -23.678762498691988 -23.690622 0.0059297506540065825 0.0008821088662005519 0.000839001787840765 1.484154277068526e-05 107 2 -23.6787625 -23.690622 0.005929750654 0.0008821088662 0.0008390017878 1.484154277e-05
108 2 -23.684361396114273 -23.688764 0.0022013019428630543 0.0009237282565101715 0.0008910185183260783 1.2094606133652372e-05 108 2 -23.6843614 -23.688764 0.002201301943 0.0009237282565 0.0008910185183 1.209460613e-05
109 2 -23.68342408838587 -23.690011 0.003293455807064305 0.0006455203570752474 0.000619428769109088 6.989025708279598e-06 109 2 -23.68342409 -23.690011 0.003293455807 0.0006455203571 0.0006194287691 6.989025708e-06
110 2 -23.684779721084272 -23.687696 0.0014581394578634388 0.0011417974289014902 0.0010875899962761704 2.2136536905640518e-05 110 2 -23.68477972 -23.687696 0.001458139458 0.001141797429 0.001087589996 2.213653691e-05
111 2 -23.679797456151544 -23.691019 0.00561077192422843 0.0008874593730485542 0.0008540035128733372 1.1308582522924062e-05 111 2 -23.67979746 -23.691019 0.005610771924 0.000887459373 0.0008540035129 1.130858252e-05
112 2 -23.684417341218182 -23.689025 0.002303829390909229 6.714174642834999e-07 0 2.644761360261147e-07 112 2 -23.68441734 -23.689025 0.002303829391 6.714174643e-07 0 2.64476136e-07
113 2 -23.682105456148122 -23.689952 0.003923271925939886 7.375812228558676e-07 0 2.8771010794466947e-07 113 2 -23.68210546 -23.689952 0.003923271926 7.375812229e-07 0 2.877101079e-07
114 2 -23.679373421116374 -23.69061 0.005618289441812863 0.0008858347754998393 0.0008580011655003739 9.722685841474736e-06 114 2 -23.67937342 -23.69061 0.005618289442 0.0008858347755 0.0008580011655 9.722685841e-06
115 2 -23.681010184420767 -23.690595 0.004792407789615538 0.0008941992502100197 0.0008680069124148724 9.370874929330747e-06 115 2 -23.68101018 -23.690595 0.00479240779 0.0008941992502 0.0008680069124 9.370874929e-06
116 2 -23.677454858818017 -23.690231 0.006388070590992001 0.0006184384288041975 0.0005925892337867774 8.312418522987062e-06 116 2 -23.67745486 -23.690231 0.006388070591 0.0006184384288 0.0005925892338 8.312418523e-06
117 2 -23.67811452104852 -23.690469 0.006177239475739782 0.000878804675154713 0.0008500294112558695 1.13528958456822e-05 117 2 -23.67811452 -23.690469 0.006177239476 0.0008788046752 0.0008500294113 1.135289585e-05
118 2 -23.682809722862693 -23.690482 0.003836138568653169 0.0009064559093756469 0.0008740102974221756 1.1795191952936422e-05 118 2 -23.68280972 -23.690482 0.003836138569 0.0009064559094 0.0008740102974 1.179519195e-05
119 2 -23.674450464381312 -23.689613 0.0075812678093445385 0.000863581686691322 0.0008320192305469868 1.187361441984934e-05 119 2 -23.67445046 -23.689613 0.007581267809 0.0008635816867 0.0008320192305 1.187361442e-05
120 2 -23.685032339816647 -23.687426 0.0011968300916755936 0.001144005891266595 0.0010957773496472721 1.9704970222616315e-05 120 2 -23.68503234 -23.687426 0.001196830092 0.001144005891 0.00109577735 1.970497022e-05
121 2 -23.683041229738805 -23.689562 0.003260385130596788 0.0006464166332418354 0.0006265237425668717 6.30172695771782e-06 121 2 -23.68304123 -23.689562 0.003260385131 0.0006464166332 0.0006265237426 6.301726958e-06
122 2 -23.68136426073709 -23.6904 0.0045178696314547295 4.267895573120151e-07 0 1.7302665924448686e-07 122 2 -23.68136426 -23.6904 0.004517869631 4.267895573e-07 0 1.730266592e-07
123 2 -23.678449205362515 -23.690561 0.0060558973187418985 0.0006225018068446398 0.0005982273815197696 6.582397274853637e-06 123 2 -23.67844921 -23.690561 0.006055897319 0.0006225018068 0.0005982273815 6.582397275e-06
124 2 -23.672940099773847 -23.689107 0.008083450113076651 0.0008575379754726363 0.0008180073349304395 1.3916029515729628e-05 124 2 -23.6729401 -23.689107 0.008083450113 0.0008575379755 0.0008180073349 1.391602952e-05
125 2 -23.681254362797414 -23.690145 0.00444531860129338 0.0008995456518287714 0.0008740766556772925 1.0851093177502857e-05 125 2 -23.68125436 -23.690145 0.004445318601 0.0008995456518 0.0008740766557 1.085109318e-05
126 2 -23.677795566866553 -23.690482 0.006343216566722987 0.000620580041250827 0.0005939983164959308 8.129412152651886e-06 126 2 -23.67779557 -23.690482 0.006343216567 0.0006205800413 0.0005939983165 8.129412153e-06
127 2 -23.6832002256557 -23.689864 0.003331887172150161 0.0009128887552979458 0.0008860124152629013 9.977737117455237e-06 127 2 -23.68320023 -23.689864 0.003331887172 0.0009128887553 0.0008860124153 9.977737117e-06
# Elastic_FCC.xyz # Elastic_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | config # atoms energy DFT energy energy error force DFT force force error
128 4 -46.44941937904353 -46.437936 0.0028708447608831733 0.0007059505299200225 0.0012659494460680492 0.0001575351200221744 128 4 -46.44941938 -46.437936 0.002870844761 0.0007059505299 0.001265949446 0.00015753512
129 4 -46.45314527753711 -46.438504 0.003660319384277244 0.0007168985926036316 0.0014925494966666934 0.00020422648427970223 129 4 -46.45314528 -46.438504 0.003660319384 0.0007168985926 0.001492549497 0.0002042264843
130 4 -46.44682076277891 -46.436378 0.0026106906947287456 0.0004860981400588664 0.0008105923759819111 0.00011091932847465852 130 4 -46.44682076 -46.436378 0.002610690695 0.0004860981401 0.000810592376 0.0001109193285
131 4 -46.45355378664215 -46.441551 0.0030006966605391483 0.0008594099685271391 0.0012836751925623551 0.00012412472107291165 131 4 -46.45355379 -46.441551 0.003000696661 0.0008594099685 0.001283675193 0.0001241247211
132 4 -46.42401968318758 -46.416957 0.0017656707968960461 0.0007451662367336895 0.0011861458594962088 0.0001212780517156198 132 4 -46.42401968 -46.416957 0.001765670797 0.0007451662367 0.001186145859 0.0001212780517
133 4 -46.45075505340543 -46.440495 0.0025650133513579476 0.0007246800672110189 0.001212440514004708 0.00011294087631396178 133 4 -46.45075505 -46.440495 0.002565013351 0.0007246800672 0.001212440514 0.0001129408763
134 4 -46.450102231448604 -46.437972 0.003032557862150398 0.0011124126469454292 0.0023582264522305743 0.0003178539098633442 134 4 -46.45010223 -46.437972 0.003032557862 0.001112412647 0.002358226452 0.0003178539099
135 4 -46.46241820900328 -46.44586 0.004139552250819634 0.0010738118526530391 0.0020339498518891753 0.0002714150854717153 135 4 -46.46241821 -46.44586 0.004139552251 0.001073811853 0.002033949852 0.0002714150855
136 4 -46.447395590547885 -46.435744 0.0029128976369712234 0.0008366669359900093 0.0016908494906407252 0.00027142702157106614 136 4 -46.44739559 -46.435744 0.002912897637 0.000836666936 0.001690849491 0.0002714270216
137 4 -46.45234519539371 -46.438209 0.0035340488484276733 0.0007011638301516591 0.0011600499989224602 0.00011030103973232565 137 4 -46.4523452 -46.438209 0.003534048848 0.0007011638302 0.001160049999 0.0001103010397
138 4 -46.436395199392706 -46.42629 0.0025262998481760945 0.00048298896293570866 0.0005297018029042378 1.4969275050395478e-05 138 4 -46.4363952 -46.42629 0.002526299848 0.0004829889629 0.0005297018029 1.496927505e-05
139 4 -46.45463652250931 -46.443301 0.0028338806273282557 0.0008550496853943414 0.0018184215682838787 0.00024050388062443032 139 4 -46.45463652 -46.443301 0.002833880627 0.0008550496854 0.001818421568 0.0002405038806
140 4 -46.451323857768365 -46.439002 0.003080464442090758 0.000977643786100676 0.00141697353539154 0.00011509877210291574 140 4 -46.45132386 -46.439002 0.003080464442 0.0009776437861 0.001416973535 0.0001150987721
141 4 -46.44219404590703 -46.432438 0.0024390114767580684 0.0008916562501219379 0.0010104691979471716 5.904351585775213e-05 141 4 -46.44219405 -46.432438 0.002439011477 0.0008916562501 0.001010469198 5.904351586e-05
142 4 -46.41838031994765 -46.412654 0.0014315799869120127 0.001099386300017782 0.0018019597664764885 0.00019133117952415462 142 4 -46.41838032 -46.412654 0.001431579987 0.0010993863 0.001801959766 0.0001913311795
143 4 -46.45592339945101 -46.443231 0.0031730998627530482 0.0006931717640447753 0.0016915909671075926 0.00021075721083440254 143 4 -46.4559234 -46.443231 0.003173099863 0.000693171764 0.001691590967 0.0002107572108
144 4 -46.441359970239205 -46.431513 0.0024617425598005838 0.001144597175609199 0.001680544852123858 0.00013452705604545295 144 4 -46.44135997 -46.431513 0.00246174256 0.001144597176 0.001680544852 0.000134527056
145 4 -46.444537306348 -46.435608 0.002232326587000344 0.000708147202956745 0.0009593039143045338 5.897537819267413e-05 145 4 -46.44453731 -46.435608 0.002232326587 0.000708147203 0.0009593039143 5.897537819e-05
146 4 -46.45126272043169 -46.437689 0.0033934301079234785 0.0007229338868454353 0.00121770850370686 0.0001424744454499439 146 4 -46.45126272 -46.437689 0.003393430108 0.0007229338868 0.001217708504 0.0001424744454
147 4 -46.43749637384574 -46.428447 0.002262343461435279 0.0008678647779743664 0.002060081551783812 0.0003087196311473098 147 4 -46.43749637 -46.428447 0.002262343461 0.000867864778 0.002060081552 0.0003087196311
148 4 -46.442902439035215 -46.432255 0.002661859758804397 0.0005285309654797317 0.0006274201144368897 5.6467892541718126e-05 148 4 -46.44290244 -46.432255 0.002661859759 0.0005285309655 0.0006274201144 5.646789254e-05
149 4 -46.454799082012904 -46.442315 0.0031210205032259353 0.0008613398466256387 0.002424436841825334 0.00041188526384381774 149 4 -46.45479908 -46.442315 0.003121020503 0.0008613398466 0.002424436842 0.0004118852638
150 4 -46.44914733857914 -46.436613 0.003133584644784193 0.00048299356447948846 0.0005321240456885968 3.9069041050304e-05 150 4 -46.44914734 -46.436613 0.003133584645 0.0004829935645 0.0005321240457 3.906904105e-05
151 4 -46.44089705019455 -46.430825 0.002518012548637927 0.0007516390171577128 0.0013999871427981042 0.00016799848516163942 151 4 -46.44089705 -46.430825 0.002518012549 0.0007516390172 0.001399987143 0.0001679984852
152 4 -46.44330901259839 -46.43312 0.0025472531495971396 0.00048497406047736443 0.0007272771136231361 6.331929133055025e-05 152 4 -46.44330901 -46.43312 0.00254725315 0.0004849740605 0.0007272771136 6.331929133e-05
153 4 -46.445140506677355 -46.434347 0.0026983766693380318 0.0007119851359032501 0.0012844516339668068 0.00015873055316442845 153 4 -46.44514051 -46.434347 0.002698376669 0.0007119851359 0.001284451634 0.0001587305532
154 4 -46.43963781227718 -46.430573 0.002266203069293482 0.000725789925228075 0.0013157461761297276 0.0001430589000755162 154 4 -46.43963781 -46.430573 0.002266203069 0.0007257899252 0.001315746176 0.0001430589001
155 4 -46.46201463810831 -46.445665 0.0040874095270773125 0.0008319923512976502 0.0018078915896701322 0.00027299947650128185 155 4 -46.46201464 -46.445665 0.004087409527 0.0008319923513 0.00180789159 0.0002729994765
156 4 -46.447343663250564 -46.435898 0.0028614158126405442 0.0007089367453842143 0.0018693009388538807 0.00026559356527516473 156 4 -46.44734366 -46.435898 0.002861415813 0.0007089367454 0.001869300939 0.0002655935653
157 4 -46.452762489958886 -46.442107 0.0026638724897214416 0.0005069910970953525 0.0006020930160697763 3.20520354978264e-05 157 4 -46.45276249 -46.442107 0.00266387249 0.0005069910971 0.0006020930161 3.20520355e-05
158 4 -46.44683257365365 -46.434432 0.0031001434134125816 0.0008347024895102799 0.001092982159049268 9.517247601230057e-05 158 4 -46.44683257 -46.434432 0.003100143413 0.0008347024895 0.001092982159 9.517247601e-05
159 4 -46.45030335045286 -46.436308 0.0034988376132165655 0.0009913871576500445 0.0018391508910364043 0.0002491232930723817 159 4 -46.45030335 -46.436308 0.003498837613 0.0009913871577 0.001839150891 0.0002491232931
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161 4 -46.43696424727376 -46.428115 0.0022123118184396162 0.0005387066499551365 0.0008584497655658133 9.335923007964251e-05 161 4 -46.43696425 -46.428115 0.002212311818 0.00053870665 0.0008584497656 9.335923008e-05
162 4 -46.43547575001984 -46.4269 0.0021439375049592257 0.0010053604712403367 0.001845719913746395 0.00024523738906201035 162 4 -46.43547575 -46.4269 0.002143937505 0.001005360471 0.001845719914 0.0002452373891
163 4 -46.43185011847932 -46.421142 0.0026770296198286303 0.0009126886904838523 0.0013091501059847952 9.422144330293614e-05 163 4 -46.43185012 -46.421142 0.00267702962 0.0009126886905 0.001309150106 9.42214433e-05
164 4 -46.441027931331824 -46.432233 0.0021987328329569067 0.0006930676639204452 0.0007253109677924358 2.4465462739719715e-05 164 4 -46.44102793 -46.432233 0.002198732833 0.0006930676639 0.0007253109678 2.446546274e-05
165 4 -46.440926698390236 -46.429408 0.002879674597558335 0.000716045403068562 0.0010683276650915673 9.398920173129466e-05 165 4 -46.4409267 -46.429408 0.002879674598 0.0007160454031 0.001068327665 9.398920173e-05
166 4 -46.45969531393667 -46.445145 0.0036375784841684577 0.0008295265542739736 0.0017760382878755743 0.00024241816951542502 166 4 -46.45969531 -46.445145 0.003637578484 0.0008295265543 0.001776038288 0.0002424181695
167 4 -46.44578831220611 -46.435868 0.0024800780515281673 0.0010031419115417277 0.0023760747042128115 0.00039032324686725075 167 4 -46.44578831 -46.435868 0.002480078052 0.001003141912 0.002376074704 0.0003903232469
168 4 -46.45154490040526 -46.439663 0.0029704751013142072 0.00047549472432517815 0.0011194034125372317 0.00011583612169739438 168 4 -46.4515449 -46.439663 0.002970475101 0.0004754947243 0.001119403413 0.0001158361217
169 4 -46.43606532741358 -46.428287 0.0019445818533956327 0.001032677571900568 0.001277000391542618 7.062828820314203e-05 169 4 -46.43606533 -46.428287 0.001944581853 0.001032677572 0.001277000392 7.06282882e-05
170 4 -46.432331958018665 -46.424584 0.0019369895046654761 0.0005466185850890416 0.0008032957114288611 5.9045559429204324e-05 170 4 -46.43233196 -46.424584 0.001936989505 0.0005466185851 0.0008032957114 5.904555943e-05
171 4 -46.41876087545758 -46.413045 0.0014289688643955856 0.0008981113609054953 0.001248322073825501 7.402047368660682e-05 171 4 -46.41876088 -46.413045 0.001428968864 0.0008981113609 0.001248322074 7.402047369e-05
172 4 -46.44592630352463 -46.436994 0.002233075881157731 0.0008463264525644514 0.0013319391878010044 0.0001692945037369755 172 4 -46.4459263 -46.436994 0.002233075881 0.0008463264526 0.001331939188 0.0001692945037
173 4 -46.45734620677585 -46.443604 0.003435551693963035 0.0007005851740978494 0.0011770463032523403 0.00012299373975853533 173 4 -46.45734621 -46.443604 0.003435551694 0.0007005851741 0.001177046303 0.0001229937398
174 4 -46.45312682758468 -46.439718 0.003352206896170884 6.681200932927918e-07 0 1.7738214739511254e-07 174 4 -46.45312683 -46.439718 0.003352206896 6.681200933e-07 0 1.773821474e-07
175 4 -46.4491847963128 -46.435527 0.003414449078199766 0.0008657925683569613 0.0009338393866184911 5.636202202887259e-05 175 4 -46.4491848 -46.435527 0.003414449078 0.0008657925684 0.0009338393866 5.636202203e-05
176 4 -46.44514187618083 -46.434787 0.0025887190452067443 0.0008849577595176232 0.0011732919500277842 7.007851431707712e-05 176 4 -46.44514188 -46.434787 0.002588719045 0.0008849577595 0.00117329195 7.007851432e-05
177 4 -46.44785120156676 -46.434929 0.0032305503916916223 0.0010024999815467493 0.0013494917561808224 8.897715846255213e-05 177 4 -46.4478512 -46.434929 0.003230550392 0.001002499982 0.001349491756 8.897715846e-05
178 4 -46.43668063383901 -46.426499 0.002545408459752707 0.0009092113930191362 0.0012489379488189155 9.236934533149059e-05 178 4 -46.43668063 -46.426499 0.00254540846 0.000909211393 0.001248937949 9.236934533e-05
179 4 -46.449289744389596 -46.437025 0.0030661860973992816 0.0006791254433305924 0.0009384188830154686 7.462555910946876e-05 179 4 -46.44928974 -46.437025 0.003066186097 0.0006791254433 0.000938418883 7.462555911e-05
180 4 -46.43879791486635 -46.428937 0.0024652287165878306 0.0008989419378628218 0.0012863529842154521 0.00010919794512419241 180 4 -46.43879791 -46.428937 0.002465228717 0.0008989419379 0.001286352984 0.0001091979451
181 4 -46.454107459855415 -46.442516 0.0028978649638542464 0.0005036271468176218 0.0009485546900416443 0.00014198169178313076 181 4 -46.45410746 -46.442516 0.002897864964 0.0005036271468 0.00094855469 0.0001419816918
182 4 -46.44055000006578 -46.428736 0.0029535000164440106 0.0007535697283912238 0.001424321592899581 0.0001692032774522746 182 4 -46.44055 -46.428736 0.002953500016 0.0007535697284 0.001424321593 0.0001692032775
183 4 -46.44425960607377 -46.433359 0.002725151518442104 0.0008908886598623044 0.001276381604380132 0.00010374431392255284 183 4 -46.44425961 -46.433359 0.002725151518 0.0008908886599 0.001276381604 0.0001037443139
184 4 -46.45257081535167 -46.438799 0.003442953837916818 0.0006854672722016123 0.0008186940820599596 3.693276521810672e-05 184 4 -46.45257082 -46.438799 0.003442953838 0.0006854672722 0.0008186940821 3.693276522e-05
185 4 -46.45476656631936 -46.441993 0.0031933915798401102 0.0007001709018439764 0.001887735150914979 0.00026731835516551213 185 4 -46.45476657 -46.441993 0.00319339158 0.0007001709018 0.001887735151 0.0002673183552
186 4 -46.449455447262004 -46.439033 0.0026056118155004526 0.0006781466232070649 0.0008215680130092699 5.231575671121803e-05 186 4 -46.44945545 -46.439033 0.002605611816 0.0006781466232 0.000821568013 5.231575671e-05
187 4 -46.4485315376677 -46.436967 0.0028911344169237907 0.0008575233166035329 0.0014823235139469384 0.00018091399059811002 187 4 -46.44853154 -46.436967 0.002891134417 0.0008575233166 0.001482323514 0.0001809139906
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190 4 -46.4280656684408 -46.420083 0.001995667110200827 0.0011576950891529457 0.002395244872659161 0.00036599064040945963 190 4 -46.42806567 -46.420083 0.00199566711 0.001157695089 0.002395244873 0.0003659906404
191 4 -46.460594987051245 -46.445247 0.003836996762810685 0.0006869039429586103 0.0012193309640946546 0.0001280837508870992 191 4 -46.46059499 -46.445247 0.003836996763 0.000686903943 0.001219330964 0.0001280837509
192 4 -46.45902578515837 -46.446044 0.003245446289591669 0.0006819062404145483 0.0013053290772828128 0.00014055076903143342 192 4 -46.45902579 -46.446044 0.00324544629 0.0006819062404 0.001305329077 0.000140550769
193 4 -46.44720762675773 -46.434472 0.0031839066894328028 0.0007033250476670577 0.0008323340675474 6.714689460874625e-05 193 4 -46.44720763 -46.434472 0.003183906689 0.0007033250477 0.0008323340675 6.714689461e-05
194 4 -46.45647747572574 -46.44458 0.0029743689314347677 0.000496972918521653 0.0009744208536356352 8.595926856490509e-05 194 4 -46.45647748 -46.44458 0.002974368931 0.0004969729185 0.0009744208536 8.595926856e-05
195 4 -46.454012915955985 -46.441776 0.0030592289889970203 0.0008612512307560621 0.0013392318693937952 0.0001399814314873968 195 4 -46.45401292 -46.441776 0.003059228989 0.0008612512308 0.001339231869 0.0001399814315
196 4 -46.449301852975154 -46.436389 0.0032282132437888578 0.0010034770879714602 0.0017867411676009484 0.00020411914922333673 196 4 -46.44930185 -46.436389 0.003228213244 0.001003477088 0.001786741168 0.0002041191492
197 4 -46.45986189575203 -46.446416 0.003361473938007009 0.0004885941795467883 0.0006588778338963909 6.598253469909992e-05 197 4 -46.4598619 -46.446416 0.003361473938 0.0004885941795 0.0006588778339 6.59825347e-05
198 4 -46.46570340082061 -46.449806 0.003974350205151467 0.0009395124360874261 0.002135055034419488 0.0003147147440193451 198 4 -46.4657034 -46.449806 0.003974350205 0.0009395124361 0.002135055034 0.000314714744
199 4 -46.43461846556931 -46.427189 0.0018573663923273642 0.0007681988806437286 0.0010507882755341346 7.240029091256706e-05 199 4 -46.43461847 -46.427189 0.001857366392 0.0007681988806 0.001050788276 7.240029091e-05
200 4 -46.43616012488141 -46.427857 0.002075781220352013 0.0007642483908809628 0.001487666629322578 0.00018340350669515519 200 4 -46.43616012 -46.427857 0.00207578122 0.0007642483909 0.001487666629 0.0001834035067
201 4 -46.455742605295285 -46.44004 0.003925651323820389 0.0005000785634295468 0.0007572027469575109 5.818589897233987e-05 201 4 -46.45574261 -46.44004 0.003925651324 0.0005000785634 0.000757202747 5.818589897e-05
202 4 -46.44835282581222 -46.437214 0.002784706453056174 0.0007072954332108486 0.001505586264549461 0.0001800441741438832 202 4 -46.44835283 -46.437214 0.002784706453 0.0007072954332 0.001505586265 0.0001800441741
203 4 -46.4316155214815 -46.422628 0.0022468803703734608 0.0007344706182925914 0.0016017134575197897 0.0002616141458238123 203 4 -46.43161552 -46.422628 0.00224688037 0.0007344706183 0.001601713458 0.0002616141458
204 4 -46.45731094750146 -46.443535 0.0034439868753661784 0.0009771773679253925 0.0015903043733826552 0.00017020457885851592 204 4 -46.45731095 -46.443535 0.003443986875 0.0009771773679 0.001590304373 0.0001702045789
205 4 -46.45140865827867 -46.439922 0.002871664569667587 0.0008658042113522153 0.0015304933845005665 0.00015364489571427544 205 4 -46.45140866 -46.439922 0.00287166457 0.0008658042114 0.001530493385 0.0001536448957
206 4 -46.449569628001115 -46.437675 0.002973657000278962 0.0011194423354932749 0.002440246094147064 0.00040760050119616453 206 4 -46.44956963 -46.437675 0.002973657 0.001119442335 0.002440246094 0.0004076005012
207 4 -46.45838297675936 -46.445558 0.0032062441898403904 0.0006753640565537015 0.0011339241597214515 0.00012024340688163308 207 4 -46.45838298 -46.445558 0.00320624419 0.0006753640566 0.00113392416 0.0001202434069
208 4 -46.45126804240695 -46.439106 0.0030405106017372674 0.0009894136078762402 0.0018307310015400948 0.00024633503252283927 208 4 -46.45126804 -46.439106 0.003040510602 0.0009894136079 0.001830731002 0.0002463350325
209 4 -46.458247108109255 -46.443073 0.0037935270273141697 0.0004749402982918714 0.0005766870901971016 2.8811396007498487e-05 209 4 -46.45824711 -46.443073 0.003793527027 0.0004749402983 0.0005766870902 2.881139601e-05
210 4 -46.45358101701733 -46.4397 0.0034702542543314507 0.0006954516383494275 0.0012041744059728225 0.00011613050529579902 210 4 -46.45358102 -46.4397 0.003470254254 0.0006954516383 0.001204174406 0.0001161305053
211 4 -46.44815606096142 -46.436374 0.0029455152403556895 0.000732136034487687 0.0014616565944160756 0.00022875618038577117 211 4 -46.44815606 -46.436374 0.00294551524 0.0007321360345 0.001461656594 0.0002287561804
212 4 -46.43662351979184 -46.426557 0.0025166299479586485 0.0007296580067631255 0.0013596242127882248 0.00012567024299803606 212 4 -46.43662352 -46.426557 0.002516629948 0.0007296580068 0.001359624213 0.000125670243
213 4 -46.444812341467355 -46.434009 0.0027008353668378504 0.0008676631097037251 0.0013911311943882213 0.0001548295668262646 213 4 -46.44481234 -46.434009 0.002700835367 0.0008676631097 0.001391131194 0.0001548295668
214 4 -46.44728684808626 -46.436262 0.002756212021564508 0.0011124532262352753 0.002503347159304918 0.00032180780612375224 214 4 -46.44728685 -46.436262 0.002756212022 0.001112453226 0.002503347159 0.0003218078061
215 4 -46.444096072748025 -46.434505 0.0023977681870057665 0.0008656177171044148 0.0010416371729157902 5.0256224413566785e-05 215 4 -46.44409607 -46.434505 0.002397768187 0.0008656177171 0.001041637173 5.025622441e-05
216 4 -46.45092745550298 -46.438768 0.0030398638757436203 0.0008453593917524719 0.0010982850267576263 8.722900382444442e-05 216 4 -46.45092746 -46.438768 0.003039863876 0.0008453593918 0.001098285027 8.722900382e-05
217 4 -46.451079935222474 -46.440254 0.0027064838056176654 0.00048824859708318546 0.000606989291503565 5.8412977464484735e-05 217 4 -46.45107994 -46.440254 0.002706483806 0.0004882485971 0.0006069892915 5.841297746e-05
218 4 -46.434572476067515 -46.42286 0.0029281190168788385 0.0004966701747803917 0.0007365242697969973 7.580604626021767e-05 218 4 -46.43457248 -46.42286 0.002928119017 0.0004966701748 0.0007365242698 7.580604626e-05
219 4 -46.42603852445733 -46.418078 0.0019901311143328826 0.0010489725029140364 0.002028412186908765 0.00024818606981195294 219 4 -46.42603852 -46.418078 0.001990131114 0.001048972503 0.002028412187 0.0002481860698
220 4 -46.45342317163229 -46.440513 0.003227542908071257 0.000699582774028304 0.0011581899671470135 0.00013785245574136795 220 4 -46.45342317 -46.440513 0.003227542908 0.000699582774 0.001158189967 0.0001378524557
221 4 -46.415754937931794 -46.409824 0.0014827344829484446 0.0007527978177416698 0.0017595738120351758 0.00023929189931542994 221 4 -46.41575494 -46.409824 0.001482734483 0.0007527978177 0.001759573812 0.0002392918993
222 4 -46.45492583807566 -46.440329 0.0036492095189153417 0.0005005573599330082 0.0009534044262536227 0.00010692990993333168 222 4 -46.45492584 -46.440329 0.003649209519 0.0005005573599 0.0009534044263 0.0001069299099
223 4 -46.44997363431843 -46.43773 0.003060908579607613 0.0006817503273584909 0.0009261803280139349 7.406594151603701e-05 223 4 -46.44997363 -46.43773 0.00306090858 0.0006817503274 0.000926180328 7.406594152e-05
224 4 -46.4253139863831 -46.416525 0.0021972465957755816 0.0005574124182504876 0.0007573664898845208 5.999083861873666e-05 224 4 -46.42531399 -46.416525 0.002197246596 0.0005574124183 0.0007573664899 5.999083862e-05
225 4 -46.45383418843945 -46.440293 0.003385297109863572 0.0006952778751381578 0.0007725386721711737 1.8967909999488117e-05 225 4 -46.45383419 -46.440293 0.00338529711 0.0006952778751 0.0007725386722 1.896791e-05
226 4 -46.452767753034315 -46.43839 0.003594438258579302 0.0005074067464233224 0.0005612022808221648 1.704849812569185e-05 226 4 -46.45276775 -46.43839 0.003594438259 0.0005074067464 0.0005612022808 1.704849813e-05
227 4 -46.45371472617557 -46.438916 0.0036996815438925523 0.000692790688854515 0.0016508785539826967 0.00021608411997793903 227 4 -46.45371473 -46.438916 0.003699681544 0.0006927906889 0.001650878554 0.00021608412
# GSF_110.xyz # GSF_110.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | config # atoms energy DFT energy energy error force DFT force force error
228 24 -278.73944827182044 -279.068761 0.013721363674148298 2.2846096911570597 1.7563531607236627 0.047510251776355254 228 24 -278.7394483 -279.068761 0.01372136367 2.284609691 1.756353161 0.04751025178
229 24 -279.90147922322734 -279.784296 0.004882634301139888 0.9481136392930263 0.9057668890923312 0.024091448973877924 229 24 -279.9014792 -279.784296 0.004882634301 0.9481136393 0.9057668891 0.02409144897
230 24 -279.9930345912758 -279.901657 0.0038073996364905347 0.27939758200367026 0.0015659463592345684 0.011278221466361756 230 24 -279.9930346 -279.901657 0.003807399636 0.279397582 0.001565946359 0.01127822147
231 24 -279.6325452311573 -279.584238 0.0020128012982188657 1.5733816363458615 1.0355722476061242 0.05514579536015577 231 24 -279.6325452 -279.584238 0.002012801298 1.573381636 1.035572248 0.05514579536
232 24 -279.9014816701533 -279.784283 0.0048832779230541705 0.9481032695688142 0.905639618850677 0.024120424889619088 232 24 -279.9014817 -279.784283 0.004883277923 0.9481032696 0.9056396189 0.02412042489
233 24 -279.18080125631803 -279.302158 0.005056530986749408 2.3891188193288575 1.77196513720784 0.06278114714261203 233 24 -279.1808013 -279.302158 0.005056530987 2.389118819 1.771965137 0.06278114714
234 24 -279.5890685984147 -279.55564 0.0013928582672804168 1.9510647738232192 1.4056265063522388 0.05372915479948966 234 24 -279.5890686 -279.55564 0.001392858267 1.951064774 1.405626506 0.0537291548
235 24 -279.01008912733016 -279.246939 0.009868744694576511 1.5761033544943104 0.48139641510505654 0.08186316519233622 235 24 -279.0100891 -279.246939 0.009868744695 1.576103354 0.4813964151 0.08186316519
236 24 -279.18080522959644 -279.302157 0.005056323766815751 2.3891166465548808 1.7719533466996242 0.06278160885068647 236 24 -279.1808052 -279.302157 0.005056323767 2.389116647 1.771953347 0.06278160885
237 24 -279.01023755603654 -279.246935 0.009862393498477692 1.5752856709650185 0.4809484797522494 0.08192552357942388 237 24 -279.0102376 -279.246935 0.009862393498 1.575285671 0.4809484798 0.08192552358
238 24 -279.99300017317995 -279.896025 0.004040632215830915 0.28072677210496966 0.010605498385271668 0.011260869378791255 238 24 -279.9930002 -279.896025 0.004040632216 0.2807267721 0.01060549839 0.01126086938
239 24 -279.63280515501236 -279.584237 0.002023673125516249 1.5722786766185741 1.035836120943849 0.05511223623089907 239 24 -279.6328052 -279.584237 0.002023673126 1.572278677 1.035836121 0.05511223623
240 24 -278.8607500863531 -279.124427 0.010986538068621599 2.3852747091997477 1.8095458871694858 0.06238817030829455 240 24 -278.8607501 -279.124427 0.01098653807 2.385274709 1.809545887 0.06238817031
241 24 -279.2919059229884 -279.379366 0.0036441698754832905 1.7789672422507643 0.898269270570913 0.07654340631587231 241 24 -279.2919059 -279.379366 0.003644169875 1.778967242 0.8982692706 0.07654340632
242 24 -279.2918490705539 -279.37937 0.003646705393587505 1.7789303191191013 0.8980813549985325 0.07655044254164445 242 24 -279.2918491 -279.37937 0.003646705394 1.778930319 0.898081355 0.07655044254
243 24 -278.8607478367063 -279.124427 0.010986631803904837 2.3852742600329093 1.8095233743624317 0.06238403374931721 243 24 -278.8607478 -279.124427 0.0109866318 2.38527426 1.809523374 0.06238403375
244 24 -279.9930345913129 -279.901657 0.003807399638037149 0.27939758015658067 0.001570374477632644 0.011277602714059773 244 24 -279.9930346 -279.901657 0.003807399638 0.2793975802 0.001570374478 0.01127760271
245 24 -279.90611393836326 -279.79264 0.004728080765135682 0.836354712900708 0.8392614851641887 0.024245211678251458 245 24 -279.9061139 -279.79264 0.004728080765 0.8363547129 0.8392614852 0.02424521168
246 24 -279.9930001731427 -279.896025 0.004040632214279564 0.2807267739641402 0.010602432928342438 0.011261322988840713 246 24 -279.9930002 -279.896025 0.004040632214 0.280726774 0.01060243293 0.01126132299
247 24 -278.8969699407075 -279.206496 0.012896919137188453 1.3891331834738885 0.005326518562813801 0.06646589315246748 247 24 -278.8969699 -279.206496 0.01289691914 1.389133183 0.005326518563 0.06646589315
248 24 -279.5890730357339 -279.55564 0.0013930431555806422 1.9510568877400711 1.4056318995939159 0.05372827821187584 248 24 -279.589073 -279.55564 0.001393043156 1.951056888 1.4056319 0.05372827821
249 24 -279.9061247429432 -279.79264 0.004728530955965482 0.8363685572769975 0.8392625707893806 0.024247523317632077 249 24 -279.9061247 -279.79264 0.004728530956 0.8363685573 0.8392625708 0.02424752332
# GSF_112.xyz # GSF_112.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | config # atoms energy DFT energy energy error force DFT force force error
250 30 -345.1450219396953 -345.175835 0.0010271020101564924 2.7173195074780327 1.0573953217004513 0.13920386041467495 250 30 -345.1450219 -345.175835 0.00102710201 2.717319507 1.057395322 0.1392038604
251 30 -346.82221854132086 -346.361714 0.015350151377361954 1.6322373503770184 1.2202849393785045 0.10106308021677496 251 30 -346.8222185 -346.361714 0.01535015138 1.63223735 1.220284939 0.1010630802
252 30 -346.3071027400959 -345.795524 0.01705262466986331 2.436246618202913 2.112860875265572 0.11715934076856284 252 30 -346.3071027 -345.795524 0.01705262467 2.436246618 2.112860875 0.1171593408
253 30 -344.88601371122866 -345.164602 0.009286276292378185 3.3147787724293583 1.765832198707454 0.15759677540367284 253 30 -344.8860137 -345.164602 0.009286276292 3.314778772 1.765832199 0.1575967754
254 30 -346.96761300231185 -346.593523 0.012469666743728187 1.3282251233983224 0.011488671289579136 0.08673365020316644 254 30 -346.967613 -346.593523 0.01246966674 1.328225123 0.01148867129 0.0867336502
255 30 -346.7947214870761 -346.396186 0.01328451623587057 1.7437079294093 0.9954683928312341 0.09785709742482186 255 30 -346.7947215 -346.396186 0.01328451624 1.743707929 0.9954683928 0.09785709742
256 30 -345.0963508966114 -345.319406 0.007435170112953907 3.755126519990866 1.7720408520962492 0.1804899161302362 256 30 -345.0963509 -345.319406 0.007435170113 3.75512652 1.772040852 0.1804899161
257 30 -345.64880336582445 -345.594794 0.0018003121941490008 3.42996018385971 1.516014156909493 0.16692725214664084 257 30 -345.6488034 -345.594794 0.001800312194 3.429960184 1.516014157 0.1669272521
258 30 -346.2857188805582 -345.98566 0.010001962685273232 2.7076655953473225 1.4062522652198646 0.1355673483841415 258 30 -346.2857189 -345.98566 0.01000196269 2.707665595 1.406252265 0.1355673484
259 30 -345.7073698241329 -345.383994 0.01077919413776461 2.4642377772598603 0.9635743079908264 0.1337791267641083 259 30 -345.7073698 -345.383994 0.01077919414 2.464237777 0.963574308 0.1337791268
260 30 -346.9672413338778 -346.582564 0.012822577795926311 1.3289966117336707 0.012674058702720292 0.0867365474845806 260 30 -346.9672413 -346.582564 0.0128225778 1.328996612 0.0126740587 0.08673654748
261 30 -345.3320821499836 -345.452139 0.0040018950005465586 4.5160383518298755 2.7877194059915715 0.1519621200977504 261 30 -345.3320821 -345.452139 0.004001895001 4.516038352 2.787719406 0.1519621201
262 30 -346.96761982857083 -346.593523 0.012469894285694257 1.3282094350501483 0.011488340001932391 0.08673288205968384 262 30 -346.9676198 -346.593523 0.01246989429 1.328209435 0.01148834 0.08673288206
263 30 -345.59470131234593 -345.281949 0.010425077078197849 2.924115015541178 1.8731426858085318 0.1300207771880375 263 30 -345.5947013 -345.281949 0.01042507708 2.924115016 1.873142686 0.1300207772
264 30 -346.15834588329494 -345.928661 0.007656162776498832 3.4276959770982756 2.1008744724980595 0.13299941709979857 264 30 -346.1583459 -345.928661 0.007656162776 3.427695977 2.100874472 0.1329994171
265 30 -344.685246768044 -345.111657 0.014213674398532324 4.88043658721099 3.3580683192526024 0.15177997055779333 265 30 -344.6852468 -345.111657 0.0142136744 4.880436587 3.358068319 0.1517799706
266 30 -346.8149415997987 -346.367123 0.014927286659957417 1.7009938758695795 1.3357971308825305 0.10138601918568967 266 30 -346.8149416 -346.367123 0.01492728666 1.700993876 1.335797131 0.1013860192
267 30 -346.96719129594294 -346.582565 0.012820876531431697 1.3289846847582696 0.012547437347920888 0.08673752915220448 267 30 -346.9671913 -346.582565 0.01282087653 1.328984685 0.01254743735 0.08673752915
268 30 -344.5298815827533 -344.91356 0.012789280574889973 4.31011066323244 3.4418344030629946 0.12938520101271506 268 30 -344.5298816 -344.91356 0.01278928057 4.310110663 3.441834403 0.129385201
269 30 -346.34821931566773 -345.836703 0.017050543855591134 2.1780960159077907 1.6087691475914125 0.11778998161949639 269 30 -346.3482193 -345.836703 0.01705054386 2.178096016 1.608769148 0.1177899816
270 30 -344.9148119223592 -344.984307 0.0023165025880264997 3.519866142246885 2.542628781803588 0.1220549419973706 270 30 -344.9148119 -344.984307 0.002316502588 3.519866142 2.542628782 0.122054942
271 30 -346.7854625214081 -346.393931 0.013051050713602307 1.941977326961302 1.211680725041048 0.09899560111463401 271 30 -346.7854625 -346.393931 0.01305105071 1.941977327 1.211680725 0.09899560111
# Liquid.xyz # Liquid.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | config # atoms energy DFT energy energy error force DFT force force error
272 100 -1104.7443800795224 -1105.601723 0.008573429204775494 31.159376947569868 31.398538862958276 0.5823254413511029 272 100 -1104.74438 -1105.601723 0.008573429205 31.15937695 31.39853886 0.5823254414
273 100 -1098.9963439731737 -1099.673012 0.006766680268262917 34.32632724332885 32.03167217885341 0.6352150938568727 273 100 -1098.996344 -1099.673012 0.006766680268 34.32632724 32.03167218 0.6352150939
274 100 -1123.7499008422426 -1121.31506 0.02434840842242693 23.69893263009542 20.81076453205443 0.4839981406399411 274 100 -1123.749901 -1121.31506 0.02434840842 23.69893263 20.81076453 0.4839981406
# Surface.xyz # Surface.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | config # atoms energy DFT energy energy error force DFT force force error
275 24 -279.9930004571069 -279.911828 0.0033821857127875887 0.28072704266720405 0.00275309353273731 0.011629152390357713 275 24 -279.9930005 -279.911828 0.003382185713 0.2807270427 0.002753093533 0.01162915239
276 48 -551.094451666753 -555.359452 0.08885417360931314 6.531048692965548 0.003020630397781231 0.19462148194034798 276 48 -551.0944517 -555.359452 0.08885417361 6.531048693 0.003020630398 0.1946214819
277 40 -458.20934175157083 -459.216162 0.025170506210729117 5.604002002531927 5.046136400330455 0.10969248717759596 277 40 -458.2093418 -459.216162 0.02517050621 5.604002003 5.0461364 0.1096924872
278 40 -459.8569274411883 -461.144076 0.032178713970292 2.6878486122325453 0.005582740008275506 0.08164260537779199 278 40 -459.8569274 -461.144076 0.03217871397 2.687848612 0.005582740008 0.08164260538
279 24 -279.89627101617936 -279.635146 0.010880209007472294 1.2363350587229696 1.2887998367287297 0.008642248364245689 279 24 -279.896271 -279.635146 0.01088020901 1.236335059 1.288799837 0.008642248364
280 30 -346.9676134039052 -346.592525 0.012502946796839371 1.328224335489514 0.008446203407448815 0.08667751970868803 280 30 -346.9676134 -346.592525 0.0125029468 1.328224335 0.008446203407 0.08667751971
281 30 -345.88769684670996 -345.744506 0.004773028223665202 3.99162821319171 3.1249613669778387 0.08608541837647739 281 30 -345.8876968 -345.744506 0.004773028224 3.991628213 3.124961367 0.08608541838
# Volume_A15.xyz # Volume_A15.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | config # atoms energy DFT energy energy error force DFT force force error
282 8 -66.46730818338463 -66.990732 0.06542797707692039 4.99503466174385e-15 0 8.273908178961046e-16 282 8 -66.46730818 -66.990732 0.06542797708 4.995034662e-15 0 8.273908179e-16
283 8 -72.67688677666449 -72.957807 0.03511502791693921 1.5952859743994366e-14 0 2.8685821079621476e-15 283 8 -72.67688678 -72.957807 0.03511502792 1.595285974e-14 0 2.868582108e-15
284 8 -94.20689134855107 -94.145745 0.007643293568882825 1.3699545624194125e-14 0 2.0715140448388314e-15 284 8 -94.20689135 -94.145745 0.007643293569 1.369954562e-14 0 2.071514045e-15
285 8 -94.4395993083997 -94.554682 0.01438533645003659 4.783609281725174e-15 0 7.331864199064891e-16 285 8 -94.43959931 -94.554682 0.01438533645 4.783609282e-15 0 7.331864199e-16
286 8 -79.39843480965341 -79.438363 0.004991023793323279 1.1517372764031744e-14 0 1.9371078815074347e-15 286 8 -79.39843481 -79.438363 0.004991023793 1.151737276e-14 0 1.937107882e-15
287 8 -69.38881648994025 -69.627817 0.0298750637574674 4.228527515166007e-15 0 7.199825226752073e-16 287 8 -69.38881649 -69.627817 0.02987506376 4.228527515e-15 0 7.199825227e-16
288 8 -83.05446756254884 -82.604907 0.056195070318604934 5.411276290935111e-15 0 8.13874430812452e-16 288 8 -83.05446756 -82.604907 0.05619507032 5.411276291e-15 0 8.138744308e-16
289 8 14.369139622412748 14.89048 0.06516754719840656 5.1574669193095587e-14 0 7.706671672352838e-15 289 8 14.36913962 14.89048 0.0651675472 5.157466919e-14 0 7.706671672e-15
290 8 -94.13370639184647 -94.367599 0.029236576019190608 1.683119833106461e-14 0 2.567167354946541e-15 290 8 -94.13370639 -94.367599 0.02923657602 1.683119833e-14 0 2.567167355e-15
291 8 -89.38604870597554 -89.248227 0.0172277132469425 4.977199781020389e-15 0 7.390644809109522e-16 291 8 -89.38604871 -89.248227 0.01722771325 4.977199781e-15 0 7.390644809e-16
292 8 -87.49613315273847 -87.211997 0.035517019092308644 9.952338837325736e-15 0 1.3165105579767318e-15 292 8 -87.49613315 -87.211997 0.03551701909 9.952338837e-15 0 1.316510558e-15
293 8 -93.42132542875626 -93.66897 0.030955571405467452 2.856251799759416e-15 0 4.64225666650563e-16 293 8 -93.42132543 -93.66897 0.03095557141 2.8562518e-15 0 4.642256667e-16
294 8 -8.052202006140242 -7.989166 0.00787950076753019 8.174634396251603e-14 0 1.24047342674125e-14 294 8 -8.052202006 -7.989166 0.007879500768 8.174634396e-14 0 1.240473427e-14
295 8 -85.37693467463156 -84.982834 0.049262584328944925 2.8313110534957646e-15 0 5.157911135237706e-16 295 8 -85.37693467 -84.982834 0.04926258433 2.831311053e-15 0 5.157911135e-16
296 8 -92.3731660069405 -92.536373 0.020400874132437963 2.10000290511939e-14 0 3.3685438697676298e-15 296 8 -92.37316601 -92.536373 0.02040087413 2.100002905e-14 0 3.36854387e-15
297 8 -26.57148800903564 -26.77612 0.025578998870544822 4.634989536512459e-14 0 7.019268379542389e-15 297 8 -26.57148801 -26.77612 0.02557899887 4.634989537e-14 0 7.01926838e-15
298 8 -77.90862143822166 -77.544107 0.045564304777707676 8.230827327469146e-15 0 1.11719805860148e-15 298 8 -77.90862144 -77.544107 0.04556430478 8.230827327e-15 0 1.117198059e-15
299 8 -80.55559421523256 -80.114217 0.05517215190407043 8.779457448722367e-15 0 1.1159331560669135e-15 299 8 -80.55559422 -80.114217 0.0551721519 8.779457449e-15 0 1.115933156e-15
300 8 -41.834807369433626 -42.143041 0.038529203820796276 2.922898525526559e-14 0 4.818527239180944e-15 300 8 -41.83480737 -42.143041 0.03852920382 2.922898526e-14 0 4.818527239e-15
301 8 -91.02064653125733 -91.040671 0.002503058592834506 4.6028526522736476e-15 0 7.778789186859333e-16 301 8 -91.02064653 -91.040671 0.002503058593 4.602852652e-15 0 7.778789187e-16
302 8 -84.76860696166544 -84.499231 0.03367199520818076 3.49763114084807e-14 0 6.588805022411659e-15 302 8 -84.76860696 -84.499231 0.03367199521 3.497631141e-14 0 6.588805022e-15
303 8 -60.71230661032912 -61.825173 0.13910829870885966 1.530720137730772e-14 0 2.761896614189574e-15 303 8 -60.71230661 -61.825173 0.1391082987 1.530720138e-14 0 2.761896614e-15
304 8 -91.58119532861612 -91.156873 0.053040291077014246 3.2622415413251937e-15 0 5.122674564631927e-16 304 8 -91.58119533 -91.156873 0.05304029108 3.262241541e-15 0 5.122674565e-16
305 8 -54.28632783805454 -54.658744 0.04655202024318239 9.354138791509743e-14 0 1.6318068863355815e-14 305 8 -54.28632784 -54.658744 0.04655202024 9.354138792e-14 0 1.631806886e-14
306 8 -72.29250987603558 -72.277255 0.0019068595044480219 2.2054578681329044e-15 0 3.9045734238444635e-16 306 8 -72.29250988 -72.277255 0.001906859504 2.205457868e-15 0 3.904573424e-16
307 8 -75.14362522461471 -74.923334 0.027536403076839022 3.701535352368937e-15 0 6.225037123506564e-16 307 8 -75.14362522 -74.923334 0.02753640308 3.701535352e-15 0 6.225037124e-16
308 8 -64.41770166542021 -64.798066 0.04754554182247439 1.1277642648437778e-14 0 1.8028113724088968e-15 308 8 -64.41770167 -64.798066 0.04754554182 1.127764265e-14 0 1.802811372e-15
309 8 -93.30049446378375 -93.048342 0.031519057972968056 7.681702714531972e-15 0 1.3818667731539263e-15 309 8 -93.30049446 -93.048342 0.03151905797 7.681702715e-15 0 1.381866773e-15
310 8 -63.56337379391148 -64.38702 0.10295577576106574 4.650514188810416e-15 0 7.119955666712308e-16 310 8 -63.56337379 -64.38702 0.1029557758 4.650514189e-15 0 7.119955667e-16
311 8 -88.81213088911828 -88.352871 0.057407486139785746 1.0602241395926366e-14 0 1.834397795700641e-15 311 8 -88.81213089 -88.352871 0.05740748614 1.06022414e-14 0 1.834397796e-15
# Volume_BCC.xyz # Volume_BCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | config # atoms energy DFT energy energy error force DFT force force error
312 2 -16.3892152416096 -16.763625 0.18720487919519968 1.0914154436343227e-15 0 3.5388358909926865e-16 312 2 -16.38921524 -16.763625 0.1872048792 1.091415444e-15 0 3.538835891e-16
313 2 16.19624648530409 16.314145 0.05894925734795464 1.173445821789704e-13 0 4.6233271840575206e-14 313 2 16.19624649 16.314145 0.05894925735 1.173445822e-13 0 4.623327184e-14
314 2 -21.242304450409645 -21.209071 0.016616725204821492 3.585227660155614e-15 0 1.3207030506352358e-15 314 2 -21.24230445 -21.209071 0.0166167252 3.58522766e-15 0 1.320703051e-15
315 2 -15.805603050124574 -15.780524 0.012539525062287282 2.124997331316811e-14 0 8.053381457077494e-15 315 2 -15.80560305 -15.780524 0.01253952506 2.124997331e-14 0 8.053381457e-15
316 2 -19.055415660702145 -19.002205 0.02660533035107271 6.0759336543043874e-15 0 2.014708381453664e-15 316 2 -19.05541566 -19.002205 0.02660533035 6.075933654e-15 0 2.014708381e-15
317 2 -22.674158244740266 -22.620568 0.026795122370133484 1.1014496902801007e-15 0 3.642919299551295e-16 317 2 -22.67415824 -22.620568 0.02679512237 1.10144969e-15 0 3.6429193e-16
318 2 4.042473604766646 4.096885 0.027205697616677238 1.9902433980058767e-14 0 6.92732908073405e-15 318 2 4.042473605 4.096885 0.02720569762 1.990243398e-14 0 6.927329081e-15
319 2 56.21038668042891 56.26276 0.026186659785544464 2.330055887092146e-13 0 7.460626360632925e-14 319 2 56.21038668 56.26276 0.02618665979 2.330055887e-13 0 7.460626361e-14
320 2 -22.55810416908498 -22.585113 0.013504415457509467 3.0904185144113253e-15 0 1.1287267417022424e-15 320 2 -22.55810417 -22.585113 0.01350441546 3.090418514e-15 0 1.128726742e-15
321 2 -21.7599764107913 -21.795501 0.01776229460435097 1.2337969962857226e-15 0 3.885780586188048e-16 321 2 -21.75997641 -21.795501 0.0177622946 1.233796996e-15 0 3.885780586e-16
322 2 33.30762744801588 33.110078 0.09877472400793863 3.266445464915648e-14 0 1.196323133149472e-14 322 2 33.30762745 33.110078 0.09877472401 3.266445465e-14 0 1.196323133e-14
323 2 -20.821568981956375 -20.885998 0.03221450902181289 1.5242840565028428e-15 0 5.181040781584064e-16 323 2 -20.82156898 -20.885998 0.03221450902 1.524284057e-15 0 5.181040782e-16
324 2 -23.552386060429054 -23.601336 0.024474969785472922 1.3371099358483885e-15 0 4.861878767058644e-16 324 2 -23.55238606 -23.601336 0.02447496979 1.337109936e-15 0 4.861878767e-16
325 2 -23.171474216335454 -23.207313 0.017919391832272424 1.137777477464038e-15 0 3.4230199656986815e-16 325 2 -23.17147422 -23.207313 0.01791939183 1.137777477e-15 0 3.423019966e-16
326 2 -19.781756814356513 -19.898089 0.05816609282174312 4.6546920595778824e-15 0 1.886222659545448e-15 326 2 -19.78175681 -19.898089 0.05816609282 4.65469206e-15 0 1.88622266e-15
327 2 -23.450283635840197 -23.405474 0.02240481792009774 9.704285623149953e-16 0 2.4864369822334237e-16 327 2 -23.45028364 -23.405474 0.02240481792 9.704285623e-16 0 2.486436982e-16
328 2 -4.653024677012454 -4.781324 0.06414966149377266 5.862363434730624e-15 0 2.0874505827587577e-15 328 2 -4.653024677 -4.781324 0.06414966149 5.862363435e-15 0 2.087450583e-15
329 2 -18.675358792981537 -18.864936 0.09478860350923135 8.772694031921661e-16 0 3.191891195797325e-16 329 2 -18.67535879 -18.864936 0.09478860351 8.772694032e-16 0 3.191891196e-16
330 2 -17.534418109269176 -17.813086 0.13933394536541144 9.231597913640693e-16 0 3.307539427529112e-16 330 2 -17.53441811 -17.813086 0.1393339454 9.231597914e-16 0 3.307539428e-16
331 2 -11.04838015128553 -11.197201 0.074410424357235 7.148644112374603e-15 0 2.1024848528838902e-15 331 2 -11.04838015 -11.197201 0.07441042436 7.148644112e-15 0 2.102484853e-15
332 2 -23.684909655784992 -23.696705 0.005897672107504803 1.1541863724315294e-15 0 3.7007434154171886e-16 332 2 -23.68490966 -23.696705 0.005897672108 1.154186372e-15 0 3.700743415e-16
# Volume_FCC.xyz # Volume_FCC.xyz
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error | config # atoms energy DFT energy energy error force DFT force force error
333 4 -19.133479224563946 -19.075994 0.014371306140986029 6.826739107542361e-15 0 1.496343558319661e-15 333 4 -19.13347922 -19.075994 0.01437130614 6.826739108e-15 0 1.496343558e-15
334 4 -35.26070620882045 -34.873619 0.09677180220511339 1.160828264504475e-15 0 2.6311779722602385e-16 334 4 -35.26070621 -34.873619 0.09677180221 1.160828265e-15 0 2.631177972e-16
335 4 -43.93366452519817 -43.950003 0.00408461870045862 1.4096280136020593e-15 0 3.30320261883917e-16 335 4 -43.93366453 -43.950003 0.0040846187 1.409628014e-15 0 3.303202619e-16
336 4 -41.036904813057575 -40.991909 0.01124895326439379 4.635916537527408e-15 0 1.16208402854238e-15 336 4 -41.03690481 -40.991909 0.01124895326 4.635916538e-15 0 1.162084029e-15
337 4 -43.42242783004628 -43.453929 0.007875292488430219 2.3180935053065633e-14 0 6.67345043655236e-15 337 4 -43.42242783 -43.453929 0.007875292488 2.318093505e-14 0 6.673450437e-15
338 4 -42.6738078081144 -42.686077 0.0030672979714001514 1.3611779986936563e-15 0 2.9569807250921326e-16 338 4 -42.67380781 -42.686077 0.003067297971 1.361177999e-15 0 2.956980725e-16
339 4 -33.588538118360724 -33.224653 0.09097127959018003 5.518847641566371e-16 0 1.082756569588857e-16 339 4 -33.58853812 -33.224653 0.09097127959 5.518847642e-16 0 1.08275657e-16
340 4 -27.011636581354555 -26.862709 0.03723189533863902 4.70436898786898e-15 0 9.857137632111491e-16 340 4 -27.01163658 -26.862709 0.03723189534 4.704368988e-15 0 9.857137632e-16
341 4 -25.590091470966968 -25.519883 0.017552117741741924 1.130986492708506e-15 0 2.856511323775142e-16 341 4 -25.59009147 -25.519883 0.01755211774 1.130986493e-15 0 2.856511324e-16
342 4 3.4418818005448313 3.463071 0.0052972998637921265 1.9899840382671654e-14 0 4.603297678298114e-15 342 4 3.441881801 3.463071 0.005297299864 1.989984038e-14 0 4.603297678e-15
343 4 -31.907218212756142 -31.59595 0.07781705318903587 1.3234700975501595e-15 0 3.293083398562639e-16 343 4 -31.90721821 -31.59595 0.07781705319 1.323470098e-15 0 3.293083399e-16
344 4 -45.06026255265113 -45.100466 0.010050861837216374 2.919646616711383e-15 0 6.914582488239601e-16 344 4 -45.06026255 -45.100466 0.01005086184 2.919646617e-15 0 6.914582488e-16
345 4 -46.03951745154122 -46.052258 0.0031851371146949248 1.1193147801545848e-15 0 2.6309972718981573e-16 345 4 -46.03951745 -46.052258 0.003185137115 1.11931478e-15 0 2.630997272e-16
346 4 -30.24296845260136 -30.001189 0.060444863150340034 7.064926245034658e-16 0 1.5944999950020153e-16 346 4 -30.24296845 -30.001189 0.06044486315 7.064926245e-16 0 1.594499995e-16
347 4 -22.95808404422531 -22.8504 0.02692101105632716 5.437085264345896e-16 0 1.2598429244281562e-16 347 4 -22.95808404 -22.8504 0.02692101106 5.437085264e-16 0 1.259842924e-16
348 4 -9.12980646179386 -9.164691 0.008721134551534782 1.523379765970025e-14 0 3.5449074231586053e-15 348 4 -9.129806462 -9.164691 0.008721134552 1.523379766e-14 0 3.544907423e-15
349 4 -24.21762173701387 -24.150343 0.016819684253468026 4.2549906208422197e-16 0 7.777343583962686e-17 349 4 -24.21762174 -24.150343 0.01681968425 4.254990621e-16 0 7.777343584e-17
350 4 -46.447572433321874 -46.426795 0.0051943583304687735 1.723920676012659e-15 0 4.706883031483736e-16 350 4 -46.44757243 -46.426795 0.00519435833 1.723920676e-15 0 4.706883031e-16
351 4 -28.620710205803768 -28.451145 0.04239130145094183 5.5425292592552055e-15 0 1.5819955299460158e-15 351 4 -28.62071021 -28.451145 0.04239130145 5.542529259e-15 0 1.58199553e-15
352 4 40.31514224418573 40.341566 0.006605938953567758 4.8281769263871373e-14 0 9.961761651490169e-15 352 4 40.31514224 40.341566 0.006605938954 4.828176926e-14 0 9.961761651e-15
353 4 19.5120051209587 19.617912 0.02647671976032484 4.841735199518895e-14 0 1.1033397101170717e-14 353 4 19.51200512 19.617912 0.02647671976 4.8417352e-14 0 1.10333971e-14
354 4 -27.063172316161314 -26.954384 0.027197079040328198 1.2255793734759726e-15 0 2.795796002115954e-16 354 4 -27.06317232 -26.954384 0.02719707904 1.225579373e-15 0 2.795796002e-16
355 4 -46.36817163420157 -46.323696 0.011118908550393769 3.349394815419411e-15 0 8.662052556710856e-16 355 4 -46.36817163 -46.323696 0.01111890855 3.349394815e-15 0 8.662052557e-16
356 4 -45.87280132105037 -45.828947 0.010963580262592032 1.3893911369761706e-15 0 2.723515857283587e-16 356 4 -45.87280132 -45.828947 0.01096358026 1.389391137e-15 0 2.723515857e-16
357 4 -38.47137850859525 -38.16029 0.07777212714881188 3.373832020143023e-15 0 7.929131888110655e-16 357 4 -38.47137851 -38.16029 0.07777212715 3.37383202e-15 0 7.929131888e-16
358 4 -33.067647343769835 -32.919741 0.03697658594245823 1.702490142868649e-14 0 4.757190012287064e-15 358 4 -33.06764734 -32.919741 0.03697658594 1.702490143e-14 0 4.757190012e-15
359 4 -41.345129542746605 -41.272675 0.018113635686651364 7.698716676911266e-15 0 2.185584431895852e-15 359 4 -41.34512954 -41.272675 0.01811363569 7.698716677e-15 0 2.185584432e-15
360 4 -39.95828655599284 -39.753322 0.051241138998211255 7.845705937569456e-16 0 2.0193623907474627e-16 360 4 -39.95828656 -39.753322 0.051241139 7.845705938e-16 0 2.019362391e-16
361 4 -37.661968987638765 -37.547435 0.028633496909691303 3.873442428527344e-15 0 9.32630708772031e-16 361 4 -37.66196899 -37.547435 0.02863349691 3.873442429e-15 0 9.326307088e-16
362 4 -36.89708070433085 -36.52595 0.09278267608271129 1.5087220775411117e-15 0 3.701466216865512e-16 362 4 -36.8970807 -36.52595 0.09278267608 1.508722078e-15 0 3.701466217e-16
363 4 -45.03333641831445 -45.016087 0.004312354578612343 1.937613905884688e-15 0 4.039014493232666e-16 363 4 -45.03333642 -45.016087 0.004312354579 1.937613906e-15 0 4.039014493e-16

1
src/ML-POD/fitpod_command.cpp
View File

@ -1246,6 +1246,7 @@ void FitPOD::least_squares_fit(datastruct data)
for (int i = 0; i<nd; i++) { for (int i = 0; i<nd; i++) {
desc.c[i] = desc.b[i]; desc.c[i] = desc.b[i];
desc.A[i + nd*i] = desc.A[i + nd*i]*(1.0 + SMALL); desc.A[i + nd*i] = desc.A[i + nd*i]*(1.0 + SMALL);
if (desc.A[i + nd*i] < SMALL) desc.A[i + nd*i] = SMALL;
} }
// solving the linear system A * c = b // solving the linear system A * c = b