Update for documentation, change percentage to fraction, and fix some printing issues in fitpod_command
This commit is contained in:
exapde
@ -52,6 +52,8 @@ This style is part of the ML-POD package. It is only enabled if LAMMPS
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was built with that package by setting -D PKG_ML-POD=on. See the :doc:`Build package
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<Build_package>` page for more info.
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This pair style does not compute per-atom energies and per-atom stresses.
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Related commands
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""""""""""""""""
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@ -1,387 +1,387 @@
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# Displaced_A15.xyz
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| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
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1 64 -753.439 -754.22 0.0122095 7.73592 8.39867 0.114715
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2 64 -752.989 -753.865 0.0136855 8.8492 9.13443 0.128709
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3 64 -753.321 -754.022 0.010957 8.32245 9.01726 0.115436
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4 64 -753.596 -754.28 0.0106885 7.70863 8.38173 0.105775
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5 64 -753.053 -753.777 0.0113229 8.90215 9.47831 0.119032
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6 64 -753.349 -754.049 0.0109278 7.81023 8.46532 0.112742
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7 64 -753.649 -754.318 0.0104456 7.44481 8.12769 0.102268
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8 64 -753.328 -753.969 0.0100254 8.5292 9.42546 0.106373
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9 64 -753.395 -754.142 0.0116691 8.16992 8.82135 0.113958
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1 64 -753.4390371805684 -754.220443 0.012209465928618712 7.735924617410598 8.398670476926332 0.1147148639355894
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2 64 -752.9893805894787 -753.865255 0.013685537664395397 8.849199795638096 9.134430544814492 0.1287092093483882
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3 64 -753.32085223166 -754.0221 0.010956996380313555 8.322448675086585 9.01726110188127 0.11543646535318296
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4 64 -753.5955479802219 -754.279613 0.010688515934033305 7.708631386365478 8.381725091649153 0.10577524216972232
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5 64 -753.0525448564719 -753.777209 0.011322877242626816 8.902153432294277 9.478314476700007 0.11903245163938857
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6 64 -753.3492631044319 -754.048643 0.010927810868251342 7.810233092848859 8.465317937559755 0.11274191104357228
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7 64 -753.6490826262693 -754.317603 0.010445630839541309 7.444807419792652 8.127690490502268 0.10226834460315719
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8 64 -753.3275351520236 -753.969161 0.010025403874630356 8.529201114421783 9.425464951766411 0.10637303059589631
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9 64 -753.395165486226 -754.141988 0.011669101777718183 8.169917972726838 8.821346913268911 0.11395803633686818
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# Displaced_BCC.xyz
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| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
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10 54 -631.726 -631.02 0.0130734 15.4314 16.6259 0.264444
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11 54 -632.272 -631.72 0.0102257 14.5202 15.5867 0.223429
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12 54 -631.943 -631.386 0.0103175 15.2147 15.9238 0.225966
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13 54 -633.072 -632.576 0.00917975 13.3872 14.5598 0.204686
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14 54 -630.893 -630.45 0.00820896 16.5521 16.9634 0.236341
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15 54 -632.072 -631.669 0.00745646 15.2435 16.0576 0.227755
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16 54 -632.803 -632.431 0.0068772 14.2115 14.6981 0.202514
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17 54 -631.68 -630.96 0.0133359 14.7123 15.9907 0.22815
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18 54 -625.038 -623.378 0.0307459 23.4021 24.6764 0.349868
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10 54 -631.7256314011439 -631.019667 0.01307341483599792 15.43137977957497 16.625876002911852 0.2644441003685259
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11 54 -632.2717820673979 -631.719595 0.010225686433294093 14.52022766887863 15.58666626272206 0.2234292011787984
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12 54 -631.9433981868649 -631.386255 0.010317466423423917 15.214742461257456 15.923788831679882 0.22596574548003834
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13 54 -633.0715326985078 -632.575826 0.009179753676069899 13.387222646843568 14.55977161807516 0.20468605805508247
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14 54 -630.8934956858456 -630.450212 0.008208957145288624 16.552089465147137 16.963407263806737 0.23634113293522652
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15 54 -632.0720278066277 -631.669379 0.007456459381993834 15.24354475677665 16.057573148572235 0.22775532221688832
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16 54 -632.8026455152692 -632.431277 0.006877194727207081 14.211466450838843 14.698107183802986 0.2025138425471143
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17 54 -631.6802089918825 -630.960068 0.0133359442941212 14.712341555807393 15.9907314848333 0.2281495626592987
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18 54 -625.0384776521563 -623.378198 0.03074591948437602 23.402147516130004 24.67640432462571 0.3498682784838008
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# Displaced_FCC.xyz
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| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
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19 48 -555.97 -555.899 0.00146754 6.07672 6.08462 0.0709723
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20 48 -555.951 -555.922 0.00060197 6.27681 6.29707 0.0930401
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21 48 -555.835 -555.8 0.000728928 6.14937 6.0211 0.0815684
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22 48 -556.265 -556.196 0.00142672 5.06197 5.12796 0.0867168
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23 48 -555.628 -555.489 0.00289842 6.84269 7.05022 0.0814086
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24 48 -556.11 -556.028 0.00170203 5.65759 5.61188 0.0797213
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25 48 -556.059 -555.968 0.00187949 5.87652 5.97922 0.0748134
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26 48 -556.009 -556.047 0.000799028 5.74974 5.54445 0.0823073
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27 48 -555.826 -555.748 0.00162321 6.36072 6.47893 0.0953189
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19 48 -555.969904809551 -555.899463 0.001467537698980929 6.076723597914491 6.084617062577644 0.07097225592008588
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20 48 -555.9513725404433 -555.922478 0.0006019695925706022 6.276808146739229 6.297071211051453 0.09304007821124005
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21 48 -555.8352575412973 -555.800269 0.0007289279436951309 6.149373566959056 6.021098635803518 0.08156835130505401
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22 48 -556.2646335292416 -556.196151 0.0014267193591995426 5.0619719812409665 5.127955094071613 0.08671676229706261
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23 48 -555.6280533571866 -555.488929 0.002898424108053632 6.842691191613872 7.050223458554702 0.08140861884958689
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24 48 -556.1096232666304 -556.027926 0.0017020263881330304 5.657586194613102 5.611881174158804 0.07972132643906191
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25 48 -556.0586145325499 -555.968399 0.0018794902614563587 5.876517251840587 5.9792171885302 0.07481336580812663
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26 48 -556.0087786355175 -556.047132 0.000799028426719417 5.749737401113468 5.544452585448 0.08230729165632795
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27 48 -555.8257619240998 -555.747848 0.0016232067520789428 6.360724212251746 6.478925680043952 0.09531889948145894
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# Elastic_BCC.xyz
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| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
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28 2 -23.6836 -23.6894 0.00290829 0.000647669 0.000622275 7.4732e-06
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29 2 -23.6828 -23.6899 0.00352837 0.000643276 0.000616605 7.12712e-06
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30 2 -23.683 -23.69 0.00352169 0.000910193 0.000881043 1.13716e-05
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31 2 -23.6811 -23.691 0.00492911 1.04257e-06 0 4.15951e-07
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32 2 -23.6792 -23.6905 0.00565197 0.000625158 0.000598227 7.34326e-06
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33 2 -23.6779 -23.6904 0.00625271 0.000620955 0.000592572 7.86752e-06
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34 2 -23.6842 -23.6892 0.00251577 0.000651053 0.000627936 6.90284e-06
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35 2 -23.6817 -23.6905 0.00438389 0.000900768 0.000864014 1.28301e-05
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36 2 -23.683 -23.6899 0.00343679 0.00064228 0.000615215 8.36679e-06
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37 2 -23.6807 -23.6906 0.00495296 0.000630886 0.000603873 7.2337e-06
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38 2 -23.6834 -23.6902 0.00340654 0.00111638 0.0010737 1.74289e-05
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39 2 -23.6837 -23.6893 0.00278746 0.000920185 0.000890013 1.08137e-05
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40 2 -23.6835 -23.6898 0.00315383 0.00111847 0.00108025 1.56126e-05
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41 2 -23.6823 -23.6897 0.00370986 0.000905681 0.000868003 1.29423e-05
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42 2 -23.6826 -23.6901 0.00372937 0.00143431 0.00137382 2.36431e-05
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43 2 -23.6847 -23.6881 0.0016984 0.0006578 0.000633613 7.71052e-06
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44 2 -23.6841 -23.6892 0.00258584 0.000921009 0.00088801 1.14374e-05
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45 2 -23.6839 -23.6895 0.00282798 0.000916749 0.000886001 1.07058e-05
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46 2 -23.6853 -23.6863 0.000507334 0.000665887 0.000640678 8.36857e-06
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47 2 -23.6763 -23.6901 0.00689191 0.000872308 0.000841016 1.07701e-05
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48 2 -23.6784 -23.6908 0.00622014 0.000879969 0.000850007 1.05636e-05
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49 2 -23.6798 -23.6903 0.00521555 0.00109022 0.00104432 1.87465e-05
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50 2 -23.6821 -23.6906 0.00424071 0.00110409 0.00105083 2.17424e-05
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51 2 -23.6805 -23.6907 0.00507496 0.000630184 0.000603891 7.62983e-06
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52 2 -23.6819 -23.6906 0.00433866 0.000900902 0.000859006 1.44077e-05
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53 2 -23.6819 -23.6907 0.00437966 0.000899986 0.000859011 1.47065e-05
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54 2 -23.681 -23.6902 0.00460961 0.000898601 0.000873005 9.19553e-06
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55 2 -23.6843 -23.6889 0.00233032 0.000921865 0.000880031 1.57509e-05
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56 2 -23.6784 -23.6901 0.00584675 0.000622928 0.000593997 8.16501e-06
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57 2 -23.685 -23.6874 0.00124242 0.000933448 0.000903059 1.24597e-05
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58 2 -23.6837 -23.6898 0.00307546 0.000914689 0.000874001 1.37907e-05
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59 2 -23.6815 -23.6904 0.00445252 8.67677e-07 0 3.24068e-07
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60 2 -23.6812 -23.6904 0.00459251 0.000633569 0.00060675 9.15165e-06
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61 2 -23.6723 -23.6889 0.00828389 0.000855203 0.000825005 1.0603e-05
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62 2 -23.6792 -23.6905 0.00568034 0.00153243 0.00147578 2.02997e-05
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63 2 -23.6779 -23.6906 0.00633224 0.000621806 0.00059966 7.05937e-06
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64 2 -23.6832 -23.6895 0.00315261 0.000646013 0.000619438 7.30654e-06
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65 2 -23.6834 -23.6899 0.00321784 0.000912839 0.000886012 1.00633e-05
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66 2 -23.6838 -23.6893 0.00274605 0.00145014 0.00139648 1.63458e-05
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67 2 -23.677 -23.6905 0.0067151 0.000617709 0.000593983 6.84626e-06
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68 2 -23.6755 -23.6898 0.00712244 0.000868432 0.000834059 1.37086e-05
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69 2 -23.6759 -23.69 0.00707365 0.000613594 0.000589769 7.83779e-06
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70 2 -23.6778 -23.6906 0.0064061 0.00061975 0.000593978 7.16826e-06
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71 2 -23.6827 -23.6902 0.003747 0.00111055 0.00108432 1.07152e-05
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72 2 -23.6787 -23.6906 0.00594562 0.000624019 0.000602468 6.3872e-06
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73 2 -23.6823 -23.6898 0.00371332 0.000908145 0.000879069 1.17661e-05
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74 2 -23.6768 -23.6903 0.0067588 7.17691e-07 0 2.12574e-07
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75 2 -23.6817 -23.6906 0.00446662 0.000636611 0.000613775 6.3415e-06
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76 2 -23.68 -23.6906 0.00530642 9.68298e-07 0 3.95249e-07
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77 2 -23.6801 -23.6906 0.00524882 0.000890932 0.000859033 1.20984e-05
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78 2 -23.6849 -23.6879 0.00150085 0.000932679 0.000901011 1.15917e-05
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79 2 -23.6795 -23.6907 0.00557976 0.000887685 0.000847006 1.37318e-05
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80 2 -23.6832 -23.69 0.00340429 0.000644185 0.000619447 7.19614e-06
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81 2 -23.6832 -23.6896 0.00318766 0.000911539 0.000874073 1.49479e-05
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82 2 -23.6818 -23.6907 0.00442282 0.000636408 0.000612376 7.22486e-06
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83 2 -23.682 -23.6902 0.00409457 0.000902768 0.000875005 9.38421e-06
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84 2 -23.6849 -23.6879 0.00152006 0.00114051 0.00111207 1.16093e-05
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85 2 -23.6827 -23.6901 0.00370098 0.000907154 0.000868018 1.45442e-05
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86 2 -23.6802 -23.6908 0.0053217 0.000629496 0.000608113 5.6732e-06
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87 2 -23.6796 -23.6906 0.00549958 0.0012574 0.00121767 1.19625e-05
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88 2 -23.6787 -23.6907 0.00597072 0.000624181 0.000602477 6.89507e-06
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89 2 -23.6789 -23.6903 0.00569258 0.00108306 0.0010435 1.61553e-05
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90 2 -23.6796 -23.6907 0.00552899 0.000626388 0.000601074 7.90354e-06
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91 2 -23.682 -23.6901 0.0040269 0.000902757 0.000873023 1.12348e-05
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92 2 -23.6848 -23.6884 0.00181148 0.000656595 0.00063218 7.52468e-06
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93 2 -23.6843 -23.6887 0.00220067 0.00113188 0.00109247 1.6089e-05
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94 2 -23.6802 -23.6905 0.00517109 0.000890921 0.000861015 1.00673e-05
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95 2 -23.6829 -23.6897 0.00340116 0.000645566 0.000625129 7.04646e-06
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96 2 -23.679 -23.6906 0.0058041 7.44074e-07 0 2.35167e-07
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97 2 -23.6841 -23.6888 0.00232642 0.000651022 0.000625114 8.03069e-06
|
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98 2 -23.6737 -23.6893 0.00780716 0.00086037 0.00082906 1.27551e-05
|
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99 2 -23.6849 -23.6874 0.00123996 0.00114425 0.00112024 9.80422e-06
|
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100 2 -23.6818 -23.6907 0.00444944 0.000635755 0.00061094 6.03908e-06
|
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101 2 -23.6745 -23.6894 0.00744232 0.000610971 0.000588355 7.47934e-06
|
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102 2 -23.6832 -23.69 0.00340124 0.000911485 0.000881006 1.06004e-05
|
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103 2 -23.6759 -23.69 0.00707322 0.000869158 0.00084502 9.41357e-06
|
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104 2 -23.6786 -23.6908 0.00608572 0.000623547 0.000599642 6.7976e-06
|
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105 2 -23.683 -23.6898 0.00341534 0.000912109 0.000880022 1.10172e-05
|
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106 2 -23.6788 -23.6906 0.00589079 0.00088351 0.000856001 9.57557e-06
|
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107 2 -23.6788 -23.6906 0.00592975 0.000882109 0.000839002 1.48415e-05
|
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108 2 -23.6844 -23.6888 0.0022013 0.000923728 0.000891019 1.20946e-05
|
||||
109 2 -23.6834 -23.69 0.00329346 0.00064552 0.000619429 6.98902e-06
|
||||
110 2 -23.6848 -23.6877 0.00145814 0.0011418 0.00108759 2.21365e-05
|
||||
111 2 -23.6798 -23.691 0.00561077 0.000887459 0.000854004 1.13086e-05
|
||||
112 2 -23.6844 -23.689 0.00230383 6.71417e-07 0 2.64476e-07
|
||||
113 2 -23.6821 -23.69 0.00392327 7.37581e-07 0 2.8771e-07
|
||||
114 2 -23.6794 -23.6906 0.00561829 0.000885835 0.000858001 9.72268e-06
|
||||
115 2 -23.681 -23.6906 0.00479241 0.000894199 0.000868007 9.37087e-06
|
||||
116 2 -23.6775 -23.6902 0.00638807 0.000618438 0.000592589 8.31242e-06
|
||||
117 2 -23.6781 -23.6905 0.00617724 0.000878805 0.000850029 1.13529e-05
|
||||
118 2 -23.6828 -23.6905 0.00383614 0.000906456 0.00087401 1.17952e-05
|
||||
119 2 -23.6745 -23.6896 0.00758127 0.000863582 0.000832019 1.18736e-05
|
||||
120 2 -23.685 -23.6874 0.00119683 0.00114401 0.00109578 1.9705e-05
|
||||
121 2 -23.683 -23.6896 0.00326039 0.000646417 0.000626524 6.30173e-06
|
||||
122 2 -23.6814 -23.6904 0.00451787 4.2679e-07 0 1.73027e-07
|
||||
123 2 -23.6784 -23.6906 0.0060559 0.000622502 0.000598227 6.5824e-06
|
||||
124 2 -23.6729 -23.6891 0.00808345 0.000857538 0.000818007 1.3916e-05
|
||||
125 2 -23.6813 -23.6901 0.00444532 0.000899546 0.000874077 1.08511e-05
|
||||
126 2 -23.6778 -23.6905 0.00634322 0.00062058 0.000593998 8.12941e-06
|
||||
127 2 -23.6832 -23.6899 0.00333189 0.000912889 0.000886012 9.97773e-06
|
||||
28 2 -23.683550425688207 -23.689367 0.0029082871558969714 0.0006476690684528243 0.0006222748588847215 7.473204990861061e-06
|
||||
29 2 -23.682831250812534 -23.689888 0.003528374593733119 0.0006432761519933859 0.0006166052221640683 7.127122445611516e-06
|
||||
30 2 -23.68295261393283 -23.689996 0.0035216930335852936 0.0009101925819088017 0.0008810425642385276 1.1371574694780278e-05
|
||||
31 2 -23.68109878542212 -23.690957 0.004929107288941026 1.0425659540351073e-06 0 4.15951496304338e-07
|
||||
32 2 -23.679217057039736 -23.690521 0.00565197148013219 0.0006251577985134269 0.0005982273815197694 7.343258745944861e-06
|
||||
33 2 -23.677874583347975 -23.69038 0.006252708326012879 0.0006209549901466793 0.0005925723584508478 7.86752228258034e-06
|
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34 2 -23.68417045871767 -23.689202 0.0025157706411658154 0.0006510533236333594 0.000627936302502093 6.90284124655432e-06
|
||||
35 2 -23.68171422709251 -23.690482 0.0043838864537448785 0.0009007679133117306 0.0008640138887772579 1.2830089572433173e-05
|
||||
36 2 -23.683028429337014 -23.689902 0.003436785331492942 0.0006422803220826019 0.0006152154094299004 8.366794989853822e-06
|
||||
37 2 -23.680657088577824 -23.690563 0.004952955711088336 0.0006308861673449904 0.0006038725030997851 7.2337021672241865e-06
|
||||
38 2 -23.68339392582471 -23.690207 0.0034065370876454892 0.0011163849369366242 0.001073697350280795 1.742887508735846e-05
|
||||
39 2 -23.68371008239117 -23.689285 0.0027874588044163318 0.0009201854998405662 0.0008900134830439369 1.0813709065012795e-05
|
||||
40 2 -23.683460340965794 -23.689768 0.0031538295171031905 0.00111846899581481 0.0010802490453594485 1.5612636700778318e-05
|
||||
41 2 -23.68226028408794 -23.68968 0.0037098579560304046 0.0009056805457233568 0.0008680034562143172 1.294226295424859e-05
|
||||
42 2 -23.682615253212656 -23.690074 0.003729373393671409 0.0014343132542892992 0.001373818765339883 2.3643110509364104e-05
|
||||
43 2 -23.684711203178654 -23.688108 0.0016983984106726524 0.0006578004894216757 0.0006336134468270066 7.710527309764122e-06
|
||||
44 2 -23.684069319297272 -23.689241 0.0025858403513634443 0.0009210090683632521 0.0008880101350772974 1.14373974674711e-05
|
||||
45 2 -23.683864034118397 -23.68952 0.0028279829408024426 0.0009167488562660538 0.0008860011286674525 1.0705802178878485e-05
|
||||
46 2 -23.685263331251566 -23.686278 0.0005073343742179048 0.0006658873094703266 0.0006406777661195993 8.36856874234892e-06
|
||||
47 2 -23.676313172254613 -23.690097 0.0068919138726943885 0.0008723081675532051 0.0008410160521654744 1.0770088039511588e-05
|
||||
48 2 -23.678370717593495 -23.690811 0.006220141203252538 0.0008799687262795387 0.0008500070587942196 1.0563640869932718e-05
|
||||
49 2 -23.679834898361754 -23.690266 0.0052155508191233935 0.001090220448513634 0.0010443227470470994 1.874654259914885e-05
|
||||
50 2 -23.682115571150796 -23.690597 0.004240714424602388 0.0011040891399710273 0.0010508330029076933 2.1742370866182558e-05
|
||||
51 2 -23.680523087727554 -23.690673 0.005074956136223108 0.0006301839929338136 0.0006038907185907066 7.629837286999395e-06
|
||||
52 2 -23.681873678354286 -23.690551 0.00433866082285661 0.0009009015698057525 0.0008590064027700842 1.4407742553907829e-05
|
||||
53 2 -23.681933670329983 -23.690693 0.004379664835008512 0.0008999859887119378 0.00085901105930017 1.4706474409434186e-05
|
||||
54 2 -23.680990770661616 -23.69021 0.004609614669192297 0.0008986014516444337 0.0008730051546239576 9.195536637211215e-06
|
||||
55 2 -23.68428236208832 -23.688943 0.002330318955838351 0.0009218654145892784 0.0008800306812833288 1.5750865622932986e-05
|
||||
56 2 -23.678442500520234 -23.690136 0.00584674973988264 0.0006229280982502122 0.0005939966329870902 8.165009813419099e-06
|
||||
57 2 -23.68495916593861 -23.687444 0.001242417030693943 0.0009334481842343943 0.0009030592450110901 1.2459665935516077e-05
|
||||
58 2 -23.683650087698403 -23.689801 0.0030754561507979616 0.0009146886995127335 0.0008740011441640107 1.3790684420065803e-05
|
||||
59 2 -23.681502954486742 -23.690408 0.004452522756629662 8.676768105015553e-07 0 3.240680393231324e-07
|
||||
60 2 -23.68117698946133 -23.690362 0.004592505269334524 0.0006335685150027863 0.0006067503605272931 9.15164948341692e-06
|
||||
61 2 -23.6723132193865 -23.688881 0.008283890306749697 0.0008552029764429457 0.000825005454527423 1.0602962676867024e-05
|
||||
62 2 -23.67915431820775 -23.690515 0.0056803408961254576 0.0015324337104039674 0.0014757797938717012 2.029967084566044e-05
|
||||
63 2 -23.67788652744124 -23.690551 0.00633223627938051 0.0006218059635019177 0.000599659903612039 7.059371587982898e-06
|
||||
64 2 -23.683181776438705 -23.689487 0.0031526117806475185 0.0006460132919675302 0.0006194384553771262 7.306540011934336e-06
|
||||
65 2 -23.68342432485804 -23.68986 0.003217837570979043 0.0009128387158414985 0.0008860124152629014 1.0063324790935266e-05
|
||||
66 2 -23.683795899043112 -23.689288 0.0027460504784446726 0.0014501415744079343 0.0013964791441335596 1.634580813973457e-05
|
||||
67 2 -23.67702679286211 -23.690457 0.006715103568943448 0.0006177094762742612 0.000593983164744591 6.846259914587257e-06
|
||||
68 2 -23.6755471205853 -23.689792 0.007122439707350381 0.0008684321474908634 0.0008340587509282545 1.3708593018602762e-05
|
||||
69 2 -23.675858694069547 -23.690006 0.007073652965226884 0.0006135945017800627 0.0005897694464788762 7.837789138931909e-06
|
||||
70 2 -23.67775880830078 -23.690571 0.006406095849609272 0.0006197498898006889 0.0005939781140749213 7.168264545953366e-06
|
||||
71 2 -23.682719000498977 -23.690213 0.003746999750511293 0.0011105542887553208 0.0010843154522554772 1.0715213908545272e-05
|
||||
72 2 -23.678725752477273 -23.690617 0.005945623761363095 0.0006240186495536759 0.000602468256425183 6.3872033430964215e-06
|
||||
73 2 -23.682334352185183 -23.689761 0.00371332390740875 0.0009081454045806998 0.0008790688255193674 1.1766132851933998e-05
|
||||
74 2 -23.67675240130456 -23.69027 0.006758799347720057 7.17691408500628e-07 0 2.1257441629080458e-07
|
||||
75 2 -23.681665763363924 -23.690599 0.0044666183180375185 0.0006366113471975775 0.0006137752031485143 6.341506023709431e-06
|
||||
76 2 -23.67999715890403 -23.69061 0.005306420547984914 9.68297638530712e-07 0 3.9524898403387837e-07
|
||||
77 2 -23.68010535430455 -23.690603 0.0052488228477240995 0.0008909316325228533 0.0008590331774733733 1.2098386805126825e-05
|
||||
78 2 -23.684906303932873 -23.687908 0.0015008480335634289 0.0009326791451496284 0.0009010105437784844 1.1591753173701619e-05
|
||||
79 2 -23.6795284703513 -23.690688 0.005579764824350519 0.000887685196588861 0.0008470064934816027 1.3731791391557682e-05
|
||||
80 2 -23.683179410557845 -23.689988 0.0034042947210775054 0.0006441846448414788 0.0006194465271514563 7.196144752014266e-06
|
||||
81 2 -23.68323767869593 -23.689613 0.003187660652034907 0.0009115392753762309 0.0008740732234773012 1.4947902161259588e-05
|
||||
82 2 -23.68183236151601 -23.690678 0.004422819241995057 0.0006364078366113062 0.000612375701673409 7.22485999537205e-06
|
||||
83 2 -23.681980868976133 -23.69017 0.004094565511932657 0.0009027683737416156 0.0008750051428420292 9.384212820680616e-06
|
||||
84 2 -23.684851885994853 -23.687892 0.0015200570025744042 0.001140506694094384 0.0011120701416727273 1.1609340203945644e-05
|
||||
85 2 -23.6827300477389 -23.690132 0.003700976130549094 0.0009071538402871029 0.0008680184329840007 1.4544159466199343e-05
|
||||
86 2 -23.68019960455659 -23.690843 0.005321697721704766 0.0006294962345905483 0.0006081134762525825 5.6732027757632976e-06
|
||||
87 2 -23.679598831860122 -23.690598 0.005499584069939445 0.0012573990334883965 0.0012176748334428202 1.1962463297782716e-05
|
||||
88 2 -23.67871455055622 -23.690656 0.005970724721890974 0.0006241805767236504 0.0006024765555604633 6.895068515609792e-06
|
||||
89 2 -23.678868845455437 -23.690254 0.005692577272281341 0.0010830560724874613 0.0010434960469498675 1.615532550853581e-05
|
||||
90 2 -23.679636012401485 -23.690694 0.005528993799257975 0.0006263875636531727 0.0006010740387007244 7.903537738196031e-06
|
||||
91 2 -23.682043199422363 -23.690097 0.004026900288819135 0.0009027574482814029 0.0008730234819293235 1.1234812567190779e-05
|
||||
92 2 -23.6847790305174 -23.688402 0.0018114847412995516 0.0006565952487981911 0.0006321803540129985 7.524680592846146e-06
|
||||
93 2 -23.684267663587402 -23.688669 0.002200668206299383 0.0011318841204680252 0.0010924742559895863 1.6088971641774115e-05
|
||||
94 2 -23.680195826904452 -23.690538 0.005171086547774095 0.0008909214481266154 0.0008610145178799253 1.0067273387016074e-05
|
||||
95 2 -23.682919676244797 -23.689722 0.003401161877601311 0.0006455664063477601 0.0006251287867311823 7.046464863059511e-06
|
||||
96 2 -23.6789727921789 -23.690581 0.005804103910550751 7.440744077340862e-07 0 2.351667886544076e-07
|
||||
97 2 -23.6841021543428 -23.688755 0.002326422828600627 0.0006510215486505855 0.0006251143895320279 8.030697181711328e-06
|
||||
98 2 -23.673697689395997 -23.689312 0.0078071553020020446 0.0008603705114467943 0.0008290597083443387 1.2755097615936328e-05
|
||||
99 2 -23.684908080364973 -23.687388 0.0012399598175125703 0.00114424893464328 0.0011202374748239769 9.8042301755633e-06
|
||||
100 2 -23.681765120751034 -23.690664 0.004449439624483631 0.0006357550068723489 0.000610940258945177 6.039083294762491e-06
|
||||
101 2 -23.67452535830395 -23.68941 0.007442320848024764 0.0006109707522982936 0.0005883553348105209 7.4793452087601e-06
|
||||
102 2 -23.68323252747362 -23.690035 0.0034012362631905546 0.0009114851293478345 0.0008810062428836699 1.0600383641488798e-05
|
||||
103 2 -23.675868567247498 -23.690015 0.0070732163762503575 0.0008691580616761525 0.0008450195264016091 9.413578731873354e-06
|
||||
104 2 -23.678580559511797 -23.690752 0.006085720244101367 0.0006235474095237697 0.0005996415596004001 6.797603319150954e-06
|
||||
105 2 -23.682994317977727 -23.689825 0.0034153410111361637 0.0009121092701608352 0.0008800215906442294 1.1017209051180702e-05
|
||||
106 2 -23.678780424042234 -23.690562 0.005890787978882983 0.0008835102928314556 0.0008560011682235019 9.575578494296712e-06
|
||||
107 2 -23.67876249865956 -23.690622 0.005929750670221168 0.0008821088701977608 0.000839001787840765 1.4841544100277078e-05
|
||||
108 2 -23.68436139606051 -23.688764 0.0022013019697446623 0.0009237282607570658 0.0008910185183260783 1.209460753593149e-05
|
||||
109 2 -23.683424088333926 -23.690011 0.0032934558330364183 0.0006455203600340634 0.000619428769109088 6.989026399793863e-06
|
||||
110 2 -23.684779721028715 -23.687696 0.001458139485642107 0.001141797433989905 0.0010875899962761704 2.2136538982954967e-05
|
||||
111 2 -23.679797456113487 -23.691019 0.005610771943256765 0.0008874593771729959 0.0008540035128733372 1.1308583892515422e-05
|
||||
112 2 -23.684417341164778 -23.689025 0.002303829417611425 6.714174676359748e-07 0 2.644761370496016e-07
|
||||
113 2 -23.682105456103983 -23.689952 0.003923271948009344 7.375812270824912e-07 0 2.8771010902764287e-07
|
||||
114 2 -23.679373421085316 -23.69061 0.005618289457341774 0.0008858347796704 0.0008580011655003739 9.722687227850559e-06
|
||||
115 2 -23.681010184385528 -23.690595 0.004792407807235222 0.0008941992544333592 0.0008680069124148724 9.370876330041024e-06
|
||||
116 2 -23.677454858792316 -23.690231 0.006388070603842166 0.0006184384316604387 0.0005925892337867774 8.312419175853351e-06
|
||||
117 2 -23.678114521021005 -23.690469 0.006177239489497666 0.0008788046792865227 0.0008500294112558695 1.1352897205088784e-05
|
||||
118 2 -23.682809722814348 -23.690482 0.003836138592825833 0.0009064559135650289 0.0008740102974221756 1.1795193341019936e-05
|
||||
119 2 -23.674450464362597 -23.689613 0.007581267818702386 0.0008635816907038502 0.0008320192305469868 1.187361574026187e-05
|
||||
120 2 -23.685032339762486 -23.687426 0.0011968301187561536 0.0011440058963993365 0.0010957773496472721 1.970497231803318e-05
|
||||
121 2 -23.68304122969051 -23.689562 0.003260385154744583 0.0006464166362469207 0.0006265237425668717 6.3017276519511915e-06
|
||||
122 2 -23.681364260701372 -23.6904 0.004517869649314221 4.267895554007491e-07 0 1.7302665824918927e-07
|
||||
123 2 -23.67844920533555 -23.690561 0.006055897332224447 0.0006225018097339703 0.0005982273815197696 6.582397942969301e-06
|
||||
124 2 -23.672940099761256 -23.689107 0.00808345011937206 0.0008575379793971082 0.0008180073349304395 1.391603081430918e-05
|
||||
125 2 -23.681254362761038 -23.690145 0.0044453186194814975 0.0008995456560811303 0.0008740766556772925 1.0851094571305248e-05
|
||||
126 2 -23.67779556683923 -23.690482 0.006343216580384947 0.0006205800441185542 0.0005939983164959308 8.129412811435605e-06
|
||||
127 2 -23.683200225607614 -23.689864 0.0033318871961931507 0.0009128887595774931 0.0008860124152629013 9.97773853289628e-06
|
||||
# Elastic_FCC.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
128 4 -46.4494 -46.4379 0.00287084 0.000705951 0.00126595 0.000157535
|
||||
129 4 -46.4531 -46.4385 0.00366032 0.000716899 0.00149255 0.000204226
|
||||
130 4 -46.4468 -46.4364 0.00261069 0.000486098 0.000810592 0.000110919
|
||||
131 4 -46.4536 -46.4416 0.0030007 0.00085941 0.00128368 0.000124125
|
||||
132 4 -46.424 -46.417 0.00176567 0.000745166 0.00118615 0.000121278
|
||||
133 4 -46.4508 -46.4405 0.00256501 0.00072468 0.00121244 0.000112941
|
||||
134 4 -46.4501 -46.438 0.00303256 0.00111241 0.00235823 0.000317854
|
||||
135 4 -46.4624 -46.4459 0.00413955 0.00107381 0.00203395 0.000271415
|
||||
136 4 -46.4474 -46.4357 0.0029129 0.000836667 0.00169085 0.000271427
|
||||
137 4 -46.4523 -46.4382 0.00353405 0.000701164 0.00116005 0.000110301
|
||||
138 4 -46.4364 -46.4263 0.0025263 0.000482989 0.000529702 1.49693e-05
|
||||
139 4 -46.4546 -46.4433 0.00283388 0.00085505 0.00181842 0.000240504
|
||||
140 4 -46.4513 -46.439 0.00308046 0.000977644 0.00141697 0.000115099
|
||||
141 4 -46.4422 -46.4324 0.00243901 0.000891656 0.00101047 5.90435e-05
|
||||
142 4 -46.4184 -46.4127 0.00143158 0.00109939 0.00180196 0.000191331
|
||||
143 4 -46.4559 -46.4432 0.0031731 0.000693172 0.00169159 0.000210757
|
||||
144 4 -46.4414 -46.4315 0.00246174 0.0011446 0.00168054 0.000134527
|
||||
145 4 -46.4445 -46.4356 0.00223233 0.000708147 0.000959304 5.89754e-05
|
||||
146 4 -46.4513 -46.4377 0.00339343 0.000722934 0.00121771 0.000142474
|
||||
147 4 -46.4375 -46.4284 0.00226234 0.000867865 0.00206008 0.00030872
|
||||
148 4 -46.4429 -46.4323 0.00266186 0.000528531 0.00062742 5.64679e-05
|
||||
149 4 -46.4548 -46.4423 0.00312102 0.00086134 0.00242444 0.000411885
|
||||
150 4 -46.4491 -46.4366 0.00313358 0.000482994 0.000532124 3.9069e-05
|
||||
151 4 -46.4409 -46.4308 0.00251801 0.000751639 0.00139999 0.000167998
|
||||
152 4 -46.4433 -46.4331 0.00254725 0.000484974 0.000727277 6.33193e-05
|
||||
153 4 -46.4451 -46.4343 0.00269838 0.000711985 0.00128445 0.000158731
|
||||
154 4 -46.4396 -46.4306 0.0022662 0.00072579 0.00131575 0.000143059
|
||||
155 4 -46.462 -46.4457 0.00408741 0.000831992 0.00180789 0.000272999
|
||||
156 4 -46.4473 -46.4359 0.00286142 0.000708937 0.0018693 0.000265594
|
||||
157 4 -46.4528 -46.4421 0.00266387 0.000506991 0.000602093 3.2052e-05
|
||||
158 4 -46.4468 -46.4344 0.00310014 0.000834702 0.00109298 9.51725e-05
|
||||
159 4 -46.4503 -46.4363 0.00349884 0.000991387 0.00183915 0.000249123
|
||||
160 4 -46.4324 -46.4239 0.00211976 0.000772807 0.00146346 0.000199177
|
||||
161 4 -46.437 -46.4281 0.00221231 0.000538707 0.00085845 9.33592e-05
|
||||
162 4 -46.4355 -46.4269 0.00214394 0.00100536 0.00184572 0.000245237
|
||||
163 4 -46.4319 -46.4211 0.00267703 0.000912689 0.00130915 9.42214e-05
|
||||
164 4 -46.441 -46.4322 0.00219873 0.000693068 0.000725311 2.44655e-05
|
||||
165 4 -46.4409 -46.4294 0.00287967 0.000716045 0.00106833 9.39892e-05
|
||||
166 4 -46.4597 -46.4451 0.00363758 0.000829527 0.00177604 0.000242418
|
||||
167 4 -46.4458 -46.4359 0.00248008 0.00100314 0.00237607 0.000390323
|
||||
168 4 -46.4515 -46.4397 0.00297048 0.000475495 0.0011194 0.000115836
|
||||
169 4 -46.4361 -46.4283 0.00194458 0.00103268 0.001277 7.06283e-05
|
||||
170 4 -46.4323 -46.4246 0.00193699 0.000546619 0.000803296 5.90456e-05
|
||||
171 4 -46.4188 -46.413 0.00142897 0.000898111 0.00124832 7.40205e-05
|
||||
172 4 -46.4459 -46.437 0.00223308 0.000846326 0.00133194 0.000169295
|
||||
173 4 -46.4573 -46.4436 0.00343555 0.000700585 0.00117705 0.000122994
|
||||
174 4 -46.4531 -46.4397 0.00335221 6.6812e-07 0 1.77382e-07
|
||||
175 4 -46.4492 -46.4355 0.00341445 0.000865793 0.000933839 5.6362e-05
|
||||
176 4 -46.4451 -46.4348 0.00258872 0.000884958 0.00117329 7.00785e-05
|
||||
177 4 -46.4479 -46.4349 0.00323055 0.0010025 0.00134949 8.89772e-05
|
||||
178 4 -46.4367 -46.4265 0.00254541 0.000909211 0.00124894 9.23694e-05
|
||||
179 4 -46.4493 -46.437 0.00306619 0.000679125 0.000938419 7.46256e-05
|
||||
180 4 -46.4388 -46.4289 0.00246523 0.000898942 0.00128635 0.000109198
|
||||
181 4 -46.4541 -46.4425 0.00289786 0.000503627 0.000948555 0.000141982
|
||||
182 4 -46.4405 -46.4287 0.0029535 0.00075357 0.00142432 0.000169203
|
||||
183 4 -46.4443 -46.4334 0.00272515 0.000890889 0.00127638 0.000103744
|
||||
184 4 -46.4526 -46.4388 0.00344295 0.000685467 0.000818694 3.69328e-05
|
||||
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||||
227 4 -46.45371472632483 -46.438916 0.0036996815812084805 0.0006927906942964374 0.0016508785539826967 0.00021608411871379442
|
||||
# GSF_110.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
228 24 -278.739 -279.069 0.0137214 2.28461 1.75635 0.0475103
|
||||
229 24 -279.901 -279.784 0.00488263 0.948114 0.905767 0.0240914
|
||||
230 24 -279.993 -279.902 0.0038074 0.279398 0.00156595 0.0112782
|
||||
231 24 -279.633 -279.584 0.0020128 1.57338 1.03557 0.0551458
|
||||
232 24 -279.901 -279.784 0.00488328 0.948103 0.90564 0.0241204
|
||||
233 24 -279.181 -279.302 0.00505653 2.38912 1.77197 0.0627811
|
||||
234 24 -279.589 -279.556 0.00139286 1.95106 1.40563 0.0537292
|
||||
235 24 -279.01 -279.247 0.00986874 1.5761 0.481396 0.0818632
|
||||
236 24 -279.181 -279.302 0.00505632 2.38912 1.77195 0.0627816
|
||||
237 24 -279.01 -279.247 0.00986239 1.57529 0.480948 0.0819255
|
||||
238 24 -279.993 -279.896 0.00404063 0.280727 0.0106055 0.0112609
|
||||
239 24 -279.633 -279.584 0.00202367 1.57228 1.03584 0.0551122
|
||||
240 24 -278.861 -279.124 0.0109865 2.38527 1.80955 0.0623882
|
||||
241 24 -279.292 -279.379 0.00364417 1.77897 0.898269 0.0765434
|
||||
242 24 -279.292 -279.379 0.00364671 1.77893 0.898081 0.0765504
|
||||
243 24 -278.861 -279.124 0.0109866 2.38527 1.80952 0.062384
|
||||
244 24 -279.993 -279.902 0.0038074 0.279398 0.00157037 0.0112776
|
||||
245 24 -279.906 -279.793 0.00472808 0.836355 0.839261 0.0242452
|
||||
246 24 -279.993 -279.896 0.00404063 0.280727 0.0106024 0.0112613
|
||||
247 24 -278.897 -279.206 0.0128969 1.38913 0.00532652 0.0664659
|
||||
248 24 -279.589 -279.556 0.00139304 1.95106 1.40563 0.0537283
|
||||
249 24 -279.906 -279.793 0.00472853 0.836369 0.839263 0.0242475
|
||||
228 24 -278.7394482687143 -279.068761 0.013721363803571288 2.284609698675641 1.7563531607236627 0.04751025207645859
|
||||
229 24 -279.90147922453025 -279.784296 0.004882634355427721 0.9481136433899751 0.9057668890923312 0.024091448711683137
|
||||
230 24 -279.99303459264246 -279.901657 0.003807399693435798 0.27939758684921057 0.0015659463592345684 0.011278221346954791
|
||||
231 24 -279.6325452321236 -279.584238 0.0020128013384829537 1.5733816428405147 1.0355722476061242 0.05514579560026418
|
||||
232 24 -279.9014816714558 -279.784283 0.004883277977325425 0.9481032736656636 0.905639618850677 0.024120424627426737
|
||||
233 24 -279.18080125548425 -279.302158 0.005056531021490211 2.3891188296602803 1.77196513720784 0.06278114760662741
|
||||
234 24 -279.58906859903016 -279.55564 0.0013928582929239042 1.9510647815630762 1.4056265063522388 0.05372915506243688
|
||||
235 24 -279.01008912590385 -279.246939 0.009868744754006306 1.576103365411176 0.48139641510505654 0.08186316569535886
|
||||
236 24 -279.1808052287622 -279.302157 0.005056323801575502 2.3891166568862507 1.7719533466996242 0.06278160931469959
|
||||
237 24 -279.0102375546187 -279.246935 0.009862393557554583 1.5752856818740288 0.4809484797522494 0.08192552408227374
|
||||
238 24 -279.99300017454743 -279.896025 0.004040632272809337 0.2807267769481566 0.010605498385271668 0.011260869259057414
|
||||
239 24 -279.63280515597864 -279.584237 0.002023673165777969 1.572278683099105 1.035836120943849 0.05511223647083779
|
||||
240 24 -278.86075008388065 -279.124427 0.010986538171640822 2.3852747181453258 1.8095458871694858 0.06238817074138799
|
||||
241 24 -279.2919059230784 -279.379366 0.003644169871733993 1.778967252309308 0.898269270570913 0.07654340679727566
|
||||
242 24 -279.2918490706447 -279.37937 0.0036467053898050494 1.7789303291769858 0.8980813549985325 0.07655044302329123
|
||||
243 24 -278.8607478342331 -279.124427 0.01098663190695485 2.3852742689784865 1.8095233743624317 0.06238403418240839
|
||||
244 24 -279.99303459267975 -279.901657 0.003807399694989518 0.2793975850021208 0.001570374477632644 0.011277602594655205
|
||||
245 24 -279.90611393970386 -279.79264 0.0047280808209938146 0.8363547166178429 0.8392614851641887 0.024245211416526094
|
||||
246 24 -279.99300017451037 -279.896025 0.004040632271265092 0.2807267788073259 0.010602432928342438 0.011261322869105092
|
||||
247 24 -278.89696993850646 -279.206496 0.012896919228898204 1.3891331932255764 0.005326518562813801 0.06646589345749519
|
||||
248 24 -279.5890730363494 -279.55564 0.001393043181226498 1.951056895479826 1.4056318995939159 0.05372827847481812
|
||||
249 24 -279.9061247442838 -279.79264 0.004728531011823615 0.8363685609945011 0.8392625707893806 0.024247523055861066
|
||||
# GSF_112.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
250 30 -345.145 -345.176 0.0010271 2.71732 1.0574 0.139204
|
||||
251 30 -346.822 -346.362 0.0153502 1.63224 1.22028 0.101063
|
||||
252 30 -346.307 -345.796 0.0170526 2.43625 2.11286 0.117159
|
||||
253 30 -344.886 -345.165 0.00928628 3.31478 1.76583 0.157597
|
||||
254 30 -346.968 -346.594 0.0124697 1.32823 0.0114887 0.0867336
|
||||
255 30 -346.795 -346.396 0.0132845 1.74371 0.995468 0.0978571
|
||||
256 30 -345.096 -345.319 0.00743517 3.75513 1.77204 0.18049
|
||||
257 30 -345.649 -345.595 0.00180031 3.42996 1.51601 0.166927
|
||||
258 30 -346.286 -345.986 0.010002 2.70767 1.40625 0.135567
|
||||
259 30 -345.707 -345.384 0.0107792 2.46424 0.963574 0.133779
|
||||
260 30 -346.967 -346.583 0.0128226 1.329 0.0126741 0.0867365
|
||||
261 30 -345.332 -345.452 0.00400189 4.51604 2.78772 0.151962
|
||||
262 30 -346.968 -346.594 0.0124699 1.32821 0.0114883 0.0867329
|
||||
263 30 -345.595 -345.282 0.0104251 2.92412 1.87314 0.130021
|
||||
264 30 -346.158 -345.929 0.00765616 3.4277 2.10087 0.132999
|
||||
265 30 -344.685 -345.112 0.0142137 4.88044 3.35807 0.15178
|
||||
266 30 -346.815 -346.367 0.0149273 1.70099 1.3358 0.101386
|
||||
267 30 -346.967 -346.583 0.0128209 1.32898 0.0125474 0.0867375
|
||||
268 30 -344.53 -344.914 0.0127893 4.31011 3.44183 0.129385
|
||||
269 30 -346.348 -345.837 0.0170505 2.1781 1.60877 0.11779
|
||||
270 30 -344.915 -344.984 0.0023165 3.51987 2.54263 0.122055
|
||||
271 30 -346.785 -346.394 0.0130511 1.94198 1.21168 0.0989956
|
||||
250 30 -345.1450219384706 -345.175835 0.0010271020509795411 2.717319502858559 1.0573953217004513 0.13920386105058577
|
||||
251 30 -346.82221854479445 -346.361714 0.015350151493148207 1.632237348423509 1.2202849393785045 0.10106308013737098
|
||||
252 30 -346.30710274261463 -345.795524 0.01705262475382104 2.436246622188718 2.112860875265572 0.11715934026889818
|
||||
253 30 -344.88601370869435 -345.164602 0.009286276376855085 3.3147787664371213 1.765832198707454 0.1575967753459535
|
||||
254 30 -346.96761300569506 -346.593523 0.012469666856501742 1.3282251180298508 0.011488671289579136 0.08673364997959392
|
||||
255 30 -346.7947214902922 -346.396186 0.013284516343073467 1.7437079275354652 0.9954683928312341 0.09785709731516119
|
||||
256 30 -345.09635089549386 -345.319406 0.007435170150205295 3.7551265234519047 1.7720408520962492 0.1804899164014775
|
||||
257 30 -345.6488033669046 -345.594794 0.0018003122301536224 3.4299601910210824 1.516014156909493 0.16692725262994135
|
||||
258 30 -346.2857188829197 -345.98566 0.010001962763989998 2.7076656002718957 1.4062522652198646 0.1355673486594701
|
||||
259 30 -345.7073698260212 -345.383994 0.010779194200707328 2.464237779046815 0.9635743079908264 0.13377912710188172
|
||||
260 30 -346.9672413372577 -346.582564 0.012822577908589967 1.3289966063656034 0.012674058702720292 0.08673654726022414
|
||||
261 30 -345.3320821496915 -345.452139 0.004001895010283836 4.516038363441226 2.7877194059915715 0.15196212074054408
|
||||
262 30 -346.967619831954 -346.593523 0.012469894398465915 1.3282094296817861 0.011488340001932391 0.08673288183610289
|
||||
263 30 -345.59470131236276 -345.281949 0.010425077078758704 2.924115021674531 1.8731426858085318 0.1300207773740549
|
||||
264 30 -346.1583458854685 -345.928661 0.007656162848951454 3.4276959838802483 2.1008744724980595 0.1329994174061865
|
||||
265 30 -344.6852467645984 -345.111657 0.014213674513386346 4.880436595507171 3.3580683192526024 0.15177997091071244
|
||||
266 30 -346.81494160322626 -346.367123 0.0149272867742089 1.7009938742524378 1.3357971308825305 0.10138601911051605
|
||||
267 30 -346.9671912993227 -346.582565 0.01282087664408967 1.3289846793895417 0.012547437347920888 0.08673752892781371
|
||||
268 30 -344.5298815779787 -344.91356 0.012789280734043966 4.310110663286712 3.4418344030629946 0.129385201249211
|
||||
269 30 -346.34821931907 -345.836703 0.01705054396899944 2.178096017195422 1.6087691475914125 0.11778998122978773
|
||||
270 30 -344.91481191906615 -344.984307 0.002316502697794931 3.5198661433472864 2.542628781803588 0.12205494252670351
|
||||
271 30 -346.78546252472466 -346.393931 0.013051050824155178 1.94197732536741 1.211680725041048 0.0989956010948059
|
||||
# Liquid.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
272 100 -1104.74 -1105.6 0.00857343 31.1594 31.3985 0.582325
|
||||
273 100 -1099 -1099.67 0.00676668 34.3263 32.0317 0.635215
|
||||
274 100 -1123.75 -1121.32 0.0243484 23.6989 20.8108 0.483998
|
||||
272 100 -1104.744380103324 -1105.601723 0.00857342896676073 31.159376939931345 31.398538862958276 0.5823254440635126
|
||||
273 100 -1098.9963439551348 -1099.673012 0.006766680448652096 34.32632727869525 32.03167217885341 0.6352150956938466
|
||||
274 100 -1123.7499008194495 -1121.31506 0.02434840819449619 23.698932680637284 20.81076453205443 0.4839981414162848
|
||||
# Surface.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
275 24 -279.993 -279.912 0.00338219 0.280727 0.00275309 0.0116292
|
||||
276 48 -551.094 -555.359 0.0888542 6.53105 0.00302063 0.194621
|
||||
277 40 -458.209 -459.216 0.0251705 5.604 5.04614 0.109692
|
||||
278 40 -459.857 -461.144 0.0321787 2.68785 0.00558274 0.0816426
|
||||
279 24 -279.896 -279.635 0.0108802 1.23634 1.2888 0.00864225
|
||||
280 30 -346.968 -346.593 0.0125029 1.32822 0.0084462 0.0866775
|
||||
281 30 -345.888 -345.745 0.00477303 3.99163 3.12496 0.0860854
|
||||
275 24 -279.99300045847474 -279.911828 0.0033821857697802216 0.2807270475103909 0.00275309353273731 0.011629152270843842
|
||||
276 48 -551.0944516655966 -555.359452 0.08885417363340527 6.53104870800665 0.003020630397781231 0.1946214820670385
|
||||
277 40 -458.2093417567821 -459.216162 0.025170506080446842 5.604001973159528 5.046136400330455 0.10969248685719717
|
||||
278 40 -459.8569274402604 -461.144076 0.032178713993489795 2.6878486074406003 0.005582740008275506 0.08164260509480835
|
||||
279 24 -279.8962710181909 -279.635146 0.010880209091285545 1.2363350458902338 1.2887998367287297 0.008642248343081645
|
||||
280 30 -346.9676134072888 -346.592525 0.01250294690962619 1.3282243301210368 0.008446203407448815 0.08667751948511615
|
||||
281 30 -345.88769685090153 -345.744506 0.004773028363384431 3.991628196849273 3.1249613669778387 0.08608541788131444
|
||||
# Volume_A15.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
282 8 -66.4673 -66.9907 0.065428 6.80115e-15 0 1.22067e-15
|
||||
283 8 -72.6769 -72.9578 0.035115 1.60426e-14 0 2.82558e-15
|
||||
284 8 -94.2069 -94.1457 0.00764329 7.36297e-15 0 1.24946e-15
|
||||
285 8 -94.4396 -94.5547 0.0143853 8.90085e-15 0 1.33634e-15
|
||||
286 8 -79.3984 -79.4384 0.00499102 1.22881e-14 0 1.89164e-15
|
||||
287 8 -69.3888 -69.6278 0.0298751 5.12227e-15 0 8.03791e-16
|
||||
288 8 -83.0545 -82.6049 0.0561951 5.71162e-15 0 8.81384e-16
|
||||
289 8 14.3691 14.8905 0.0651675 5.80351e-14 0 9.85384e-15
|
||||
290 8 -94.1337 -94.3676 0.0292366 2.49065e-14 0 3.32602e-15
|
||||
291 8 -89.386 -89.2482 0.0172277 6.52806e-15 0 1.091e-15
|
||||
292 8 -87.4961 -87.212 0.035517 7.90352e-15 0 1.334e-15
|
||||
293 8 -93.4213 -93.669 0.0309556 2.8402e-15 0 4.74189e-16
|
||||
294 8 -8.0522 -7.98917 0.0078795 9.16335e-14 0 1.52804e-14
|
||||
295 8 -85.3769 -84.9828 0.0492626 2.43261e-15 0 3.82362e-16
|
||||
296 8 -92.3732 -92.5364 0.0204009 2.21579e-14 0 3.18886e-15
|
||||
297 8 -26.5715 -26.7761 0.025579 6.00309e-14 0 9.60937e-15
|
||||
298 8 -77.9086 -77.5441 0.0455643 3.70549e-15 0 5.97142e-16
|
||||
299 8 -80.5556 -80.1142 0.0551722 5.73376e-15 0 9.98622e-16
|
||||
300 8 -41.8348 -42.143 0.0385292 3.20097e-14 0 4.73857e-15
|
||||
301 8 -91.0206 -91.0407 0.00250306 8.47509e-15 0 1.42334e-15
|
||||
302 8 -84.7686 -84.4992 0.033672 2.90186e-14 0 5.54396e-15
|
||||
303 8 -60.7123 -61.8252 0.139108 1.25636e-14 0 2.27068e-15
|
||||
304 8 -91.5812 -91.1569 0.0530403 4.29274e-15 0 7.36752e-16
|
||||
305 8 -54.2863 -54.6587 0.046552 9.42406e-14 0 1.65712e-14
|
||||
306 8 -72.2925 -72.2773 0.00190686 2.31607e-15 0 3.28134e-16
|
||||
307 8 -75.1436 -74.9233 0.0275364 2.91456e-15 0 5.09575e-16
|
||||
308 8 -64.4177 -64.7981 0.0475455 1.12021e-14 0 1.79631e-15
|
||||
309 8 -93.3005 -93.0483 0.0315191 9.59342e-15 0 1.49514e-15
|
||||
310 8 -63.5634 -64.387 0.102956 4.42956e-15 0 7.38161e-16
|
||||
311 8 -88.8121 -88.3529 0.0574075 8.94043e-15 0 1.52789e-15
|
||||
282 8 -66.4673081915344 -66.990732 0.06542797605819928 6.986189980727656e-15 0 1.2254375754879494e-15
|
||||
283 8 -72.67688677718508 -72.957807 0.03511502785186593 3.0372311940703283e-14 0 5.07710193331512e-15
|
||||
284 8 -94.20689134593674 -94.145745 0.0076432932420917865 9.75068365564744e-15 0 1.3210778282843178e-15
|
||||
285 8 -94.43959930715774 -94.554682 0.014385336605283072 7.513193931082253e-15 0 9.985456627345873e-16
|
||||
286 8 -79.3984348119919 -79.438363 0.004991023501011327 2.041346779416037e-14 0 3.1384761687662057e-15
|
||||
287 8 -69.38881649753503 -69.627817 0.029875062808120134 4.8459053965904555e-15 0 7.921903873627419e-16
|
||||
288 8 -83.05446756643109 -82.604907 0.05619507080388608 3.0324911410972147e-15 0 5.423902068220817e-16
|
||||
289 8 14.36913960146158 14.89048 0.06516754981730255 7.133947763360408e-14 0 1.054093878155582e-14
|
||||
290 8 -94.1337063919874 -94.367599 0.029236576001574477 1.9679778891917628e-14 0 2.9026172880636994e-15
|
||||
291 8 -89.38604870906923 -89.248227 0.017227713633653607 4.582386904104476e-15 0 7.843841317208463e-16
|
||||
292 8 -87.49613315602322 -87.211997 0.03551701950290287 7.825729643200185e-15 0 1.2649025345664218e-15
|
||||
293 8 -93.42132543011724 -93.66897 0.030955571235345758 3.2397472864360352e-15 0 4.829692497681266e-16
|
||||
294 8 -8.052202005079538 -7.989166 0.00787950063494225 8.609142708087464e-14 0 1.2718594985065371e-14
|
||||
295 8 -85.37693467814843 -84.982834 0.04926258476855416 3.0255367793665337e-15 0 4.657732532997727e-16
|
||||
296 8 -92.37316600921555 -92.536373 0.020400873848055667 2.184850549360711e-14 0 3.302624377680511e-15
|
||||
297 8 -26.571487996935318 -26.77612 0.025579000383085138 6.289608360574374e-14 0 9.548139639518638e-15
|
||||
298 8 -77.90862144335844 -77.544107 0.045564305419805606 4.443640124284631e-15 0 6.402936629975228e-16
|
||||
299 8 -80.55559421965697 -80.114217 0.05517215245712137 5.950686646909527e-15 0 9.32847549206528e-16
|
||||
300 8 -41.8348073557979 -42.143041 0.03852920552526218 7.191411241101245e-14 0 1.0223562034695928e-14
|
||||
301 8 -91.02064653406774 -91.040671 0.002503058241533296 7.098247667106964e-15 0 1.2611439670351388e-15
|
||||
302 8 -84.76860696260842 -84.499231 0.033671995326052695 3.292156582234674e-14 0 6.114358151732002e-15
|
||||
303 8 -60.71230661848671 -61.825173 0.13910829768916155 1.1684889054768442e-14 0 1.9892941460764035e-15
|
||||
304 8 -91.58119532513705 -91.156873 0.05304029064213012 4.048604220417227e-15 0 6.871108680581625e-16
|
||||
305 8 -54.2863278281342 -54.658744 0.046552021483225126 7.53183408720206e-14 0 1.3002713729005595e-14
|
||||
306 8 -72.29250988286074 -72.277255 0.001906860357593132 1.696318811849464e-15 0 2.5831116759467143e-16
|
||||
307 8 -75.14362523058178 -74.923334 0.027536403822722377 4.611269918034676e-15 0 7.722636549342687e-16
|
||||
308 8 -64.41770166120224 -64.798066 0.04754554234972019 1.2702681534066167e-14 0 2.2444430573346588e-15
|
||||
309 8 -93.30049446017688 -93.048342 0.03151905752210915 9.685378629794481e-15 0 1.429248525673911e-15
|
||||
310 8 -63.56337380228108 -64.38702 0.10295577471486617 3.9642390582844406e-15 0 7.099175125073002e-16
|
||||
311 8 -88.81213088735903 -88.352871 0.057407485919879875 1.7920329747992718e-14 0 2.8689615787225176e-15
|
||||
# Volume_BCC.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
312 2 -16.3892 -16.7636 0.187205 7.21245e-16 0 2.61365e-16
|
||||
313 2 16.1962 16.3141 0.0589493 4.77022e-14 0 1.65487e-14
|
||||
314 2 -21.2423 -21.2091 0.0166167 1.40887e-15 0 4.89193e-16
|
||||
315 2 -15.8056 -15.7805 0.0125395 1.6618e-14 0 6.47554e-15
|
||||
316 2 -19.0554 -19.0022 0.0266053 5.28494e-15 0 1.63309e-15
|
||||
317 2 -22.6742 -22.6206 0.0267951 2.41074e-15 0 9.34438e-16
|
||||
318 2 4.04247 4.09689 0.0272057 1.87884e-14 0 5.76506e-15
|
||||
319 2 56.2104 56.2628 0.0261867 6.69837e-14 0 2.45841e-14
|
||||
320 2 -22.5581 -22.5851 0.0135044 3.60204e-15 0 1.45948e-15
|
||||
321 2 -21.76 -21.7955 0.0177623 1.69627e-15 0 6.15249e-16
|
||||
322 2 33.3076 33.1101 0.0987747 5.21202e-14 0 1.64492e-14
|
||||
323 2 -20.8216 -20.886 0.0322145 1.16342e-15 0 3.19189e-16
|
||||
324 2 -23.5524 -23.6013 0.024475 2.20946e-15 0 6.80563e-16
|
||||
325 2 -23.1715 -23.2073 0.0179194 9.95189e-16 0 3.6815e-16
|
||||
326 2 -19.7818 -19.8981 0.0581661 2.67319e-15 0 1.02696e-15
|
||||
327 2 -23.4503 -23.4055 0.0224048 9.38941e-16 0 2.77267e-16
|
||||
328 2 -4.65302 -4.78132 0.0641497 2.67125e-14 0 7.50094e-15
|
||||
329 2 -18.6754 -18.8649 0.0947886 4.93394e-16 0 1.66533e-16
|
||||
330 2 -17.5344 -17.8131 0.139334 6.15805e-16 0 2.28983e-16
|
||||
331 2 -11.0484 -11.1972 0.0744104 4.53587e-15 0 1.41871e-15
|
||||
332 2 -23.6849 -23.6967 0.00589767 1.74378e-15 0 6.62953e-16
|
||||
312 2 -16.389215241386754 -16.763625 0.18720487930662344 8.546959856616144e-16 0 2.8449465006019636e-16
|
||||
313 2 16.196246486257515 16.314145 0.05894925687124264 4.3208450413179405e-14 0 1.7100325785020704e-14
|
||||
314 2 -21.242304450796592 -21.209071 0.016616725398295173 2.9773573143437273e-15 0 1.022329802843226e-15
|
||||
315 2 -15.805603050365981 -15.780524 0.01253952518299073 1.4477866738564198e-14 0 5.729177259920319e-15
|
||||
316 2 -19.055415660580014 -19.002205 0.02660533029000689 4.510623776064678e-15 0 1.5033214157391418e-15
|
||||
317 2 -22.674158245392444 -22.620568 0.02679512269622286 1.4635638982113093e-15 0 4.949744318120489e-16
|
||||
318 2 4.0424736061890565 4.096885 0.02720569690547192 2.3527322323072343e-14 0 8.021361352916756e-15
|
||||
319 2 56.210386680845055 56.26276 0.026186659577472682 7.991489424248318e-14 0 2.151734284818139e-14
|
||||
320 2 -22.558104169398465 -22.585113 0.013504415300767292 3.595498874802339e-15 0 1.3553972758965453e-15
|
||||
321 2 -21.759976410662162 -21.795501 0.017762294668919765 1.297406170555098e-15 0 5.227300074276778e-16
|
||||
322 2 33.30762744613362 33.110078 0.09877472306681057 2.4083057494999886e-14 0 7.902243674233015e-15
|
||||
323 2 -20.821568981384452 -20.885998 0.032214509307774364 2.3647685270492707e-15 0 8.280413391995959e-16
|
||||
324 2 -23.55238606070651 -23.601336 0.024474969646744782 1.7566678548460165e-15 0 6.807479565583882e-16
|
||||
325 2 -23.171474216863377 -23.207313 0.017919391568311127 6.502953947438587e-16 0 1.8774555397755103e-16
|
||||
326 2 -19.781756813506046 -19.898089 0.0581660932469763 5.421297014859726e-15 0 2.141805251672698e-15
|
||||
327 2 -23.450283636101595 -23.405474 0.02240481805079675 1.3039583012513364e-15 0 4.163336342344337e-16
|
||||
328 2 -4.653024677499806 -4.781324 0.06414966125009691 1.1609655493254915e-14 0 4.3038489438984584e-15
|
||||
329 2 -18.675358792101914 -18.864936 0.0947886039490431 1.5310917439226636e-15 0 4.2095956350370517e-16
|
||||
330 2 -17.53441810861724 -17.813086 0.13933394569138002 7.13728569058591e-16 0 2.1973164029039557e-16
|
||||
331 2 -11.048380152675035 -11.197201 0.0744104236624823 4.696774623183185e-15 0 1.5334955527634975e-15
|
||||
332 2 -23.68490965571968 -23.696705 0.0058976721401613474 2.168750394691902e-15 0 7.550383929189053e-16
|
||||
# Volume_FCC.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
333 4 -19.1335 -19.076 0.0143713 9.95221e-15 0 2.3413e-15
|
||||
334 4 -35.2607 -34.8736 0.0967718 1.29631e-15 0 3.05763e-16
|
||||
335 4 -43.9337 -43.95 0.00408462 1.73828e-15 0 3.73833e-16
|
||||
336 4 -41.0369 -40.9919 0.011249 1.72123e-15 0 3.94433e-16
|
||||
337 4 -43.4224 -43.4539 0.00787529 1.97957e-14 0 5.67221e-15
|
||||
338 4 -42.6738 -42.6861 0.0030673 1.60481e-15 0 4.1908e-16
|
||||
339 4 -33.5885 -33.2247 0.0909713 1.09395e-15 0 2.65124e-16
|
||||
340 4 -27.0116 -26.8627 0.0372319 7.06984e-15 0 1.82673e-15
|
||||
341 4 -25.5901 -25.5199 0.0175521 3.42537e-16 0 9.54098e-17
|
||||
342 4 3.44188 3.46307 0.0052973 1.16285e-14 0 2.70976e-15
|
||||
343 4 -31.9072 -31.5959 0.0778171 1.02769e-15 0 2.631e-16
|
||||
344 4 -45.0603 -45.1005 0.0100509 2.42434e-15 0 5.28287e-16
|
||||
345 4 -46.0395 -46.0523 0.00318514 1.33098e-15 0 3.0242e-16
|
||||
346 4 -30.243 -30.0012 0.0604449 7.30564e-16 0 1.45717e-16
|
||||
347 4 -22.9581 -22.8504 0.026921 4.1909e-16 0 1.13408e-16
|
||||
348 4 -9.12981 -9.16469 0.00872114 1.47823e-14 0 2.76428e-15
|
||||
349 4 -24.2176 -24.1503 0.0168197 7.7165e-16 0 1.98048e-16
|
||||
350 4 -46.4476 -46.4268 0.00519436 2.51211e-15 0 6.32596e-16
|
||||
351 4 -28.6207 -28.4511 0.0423913 6.98526e-15 0 1.94809e-15
|
||||
352 4 40.3151 40.3416 0.00660594 1.74766e-14 0 3.76111e-15
|
||||
353 4 19.512 19.6179 0.0264767 3.63112e-14 0 8.49088e-15
|
||||
354 4 -27.0632 -26.9544 0.0271971 4.49575e-16 0 1.02782e-16
|
||||
355 4 -46.3682 -46.3237 0.0111189 4.76554e-15 0 1.33111e-15
|
||||
356 4 -45.8728 -45.8289 0.0109636 1.06337e-14 0 3.03866e-15
|
||||
357 4 -38.4714 -38.1603 0.0777721 8.22085e-16 0 1.74195e-16
|
||||
358 4 -33.0676 -32.9197 0.0369766 1.19924e-14 0 3.0375e-15
|
||||
359 4 -41.3451 -41.2727 0.0181136 1.512e-15 0 3.37311e-16
|
||||
360 4 -39.9583 -39.7533 0.0512411 2.55818e-15 0 6.1032e-16
|
||||
361 4 -37.662 -37.5474 0.0286335 2.8716e-15 0 7.25837e-16
|
||||
362 4 -36.8971 -36.526 0.0927827 2.11965e-15 0 4.87168e-16
|
||||
363 4 -45.0333 -45.0161 0.00431236 1.72645e-15 0 3.55907e-16
|
||||
333 4 -19.13347922648178 -19.075994 0.01437130662044428 8.314624177675317e-15 0 1.8738209678203824e-15
|
||||
334 4 -35.26070620544507 -34.873619 0.0967718013612675 1.5636865153895019e-15 0 3.548955111269218e-16
|
||||
335 4 -43.9336645235883 -43.950003 0.004084619102926013 2.4611691552831564e-15 0 5.942873508117211e-16
|
||||
336 4 -41.03690481438184 -40.991909 0.01124895359546052 2.0803295416462566e-15 0 5.106230831682564e-16
|
||||
337 4 -43.42242783082029 -43.453929 0.007875292294928116 2.1039343473283126e-14 0 6.045274709242573e-15
|
||||
338 4 -42.673807806401655 -42.686077 0.0030672983995856384 1.4257222125753e-15 0 2.887953186777222e-16
|
||||
339 4 -33.588538115171175 -33.224653 0.09097127879279299 5.011789951704789e-16 0 1.244664094013359e-16
|
||||
340 4 -27.011636582825226 -26.862709 0.037231895706306695 5.2215826462021485e-15 0 1.2476579544656272e-15
|
||||
341 4 -25.590091470642044 -25.519883 0.017552117660510902 1.3486535118674975e-15 0 3.064678140892359e-16
|
||||
342 4 3.441881799527629 3.463071 0.005297300118092707 1.675290079377285e-14 0 4.0872185735722766e-15
|
||||
343 4 -31.907218210050313 -31.59595 0.07781705251257875 1.078910146729252e-15 0 2.5543803183758484e-16
|
||||
344 4 -45.060262553016756 -45.100466 0.01005086174581038 2.385914465465237e-15 0 5.153997707732125e-16
|
||||
345 4 -46.03951745180392 -46.052258 0.003185137049021236 1.778104255929527e-15 0 4.331026278355428e-16
|
||||
346 4 -30.24296845058077 -30.001189 0.06044486264519211 1.7311784156790349e-15 0 4.907821834117717e-16
|
||||
347 4 -22.958084043238337 -22.8504 0.02692101080958409 6.687747107694109e-16 0 1.546795099412653e-16
|
||||
348 4 -9.129806463948174 -9.164691 0.008721134012956266 1.2078863277021219e-14 0 3.0802906521761506e-15
|
||||
349 4 -24.217621736603007 -24.150343 0.016819684150751968 7.540521897679723e-16 0 1.997823203166623e-16
|
||||
350 4 -46.44757243347312 -46.426795 0.005194358368280305 1.78948141050212e-15 0 4.3599383362883753e-16
|
||||
351 4 -28.620710204522712 -28.451145 0.042391301130678016 1.973957156812317e-15 0 5.480280581190063e-16
|
||||
352 4 40.315142248836516 40.341566 0.0066059377908711525 4.0917046539699207e-14 0 9.69850127038469e-15
|
||||
353 4 19.512005120813512 19.617912 0.026476719796622028 4.3033123704570524e-14 0 9.884493715102029e-15
|
||||
354 4 -27.0631723155017 -26.954384 0.027197078875424552 1.1917954284402691e-15 0 2.7625471354930653e-16
|
||||
355 4 -46.36817163401886 -46.323696 0.011118908504714753 2.039751567926777e-15 0 5.030698080332741e-16
|
||||
356 4 -45.87280132033431 -45.828947 0.010963580083577895 5.8370163592095245e-15 0 1.6329530320528345e-15
|
||||
357 4 -38.47137850576982 -38.16029 0.07777212644245424 2.0513088599707388e-15 0 4.834096086388703e-16
|
||||
358 4 -33.067647345713915 -32.919741 0.03697658642847834 5.469252725555493e-15 0 1.259409243559162e-15
|
||||
359 4 -41.34512954090069 -41.272675 0.018113635225173397 4.074985358325618e-15 0 1.123694236618289e-15
|
||||
360 4 -39.95828655371047 -39.753322 0.05124113842761879 1.2793683242236897e-15 0 2.827599905528536e-16
|
||||
361 4 -37.66196898954323 -37.547435 0.028633497385808226 4.7444476966165405e-15 0 1.1100061841906594e-15
|
||||
362 4 -36.8970807010948 -36.52595 0.09278267527369977 5.865828344120991e-16 0 1.5005358067199381e-16
|
||||
363 4 -45.033336417051224 -45.016087 0.004312354262806295 1.1664825514218953e-15 0 2.842055294808669e-16
|
||||
|
||||
@ -18,375 +18,3 @@ Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000
|
||||
All files 363 4224 0.012915 0.025804 0.122413 0.259832
|
||||
----------------------------------------------------------------------------------------
|
||||
**************** End of Error Analysis for the Training Data Set ****************
|
||||
3788831679882 0.22596574548003834
|
||||
13 54 -633.0715326985078 -632.575826 0.009179753676069899 13.387222646843568 14.55977161807516 0.20468605805508247
|
||||
14 54 -630.8934956858456 -630.450212 0.008208957145288624 16.552089465147137 16.963407263806737 0.23634113293522652
|
||||
15 54 -632.0720278066277 -631.669379 0.007456459381993834 15.24354475677665 16.057573148572235 0.22775532221688832
|
||||
16 54 -632.8026455152692 -632.431277 0.006877194727207081 14.211466450838843 14.698107183802986 0.2025138425471143
|
||||
17 54 -631.6802089918825 -630.960068 0.0133359442941212 14.712341555807393 15.9907314848333 0.2281495626592987
|
||||
18 54 -625.0384776521563 -623.378198 0.03074591948437602 23.402147516130004 24.67640432462571 0.3498682784838008
|
||||
# Displaced_FCC.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
19 48 -555.969904809551 -555.899463 0.001467537698980929 6.076723597914491 6.084617062577644 0.07097225592008588
|
||||
20 48 -555.9513725404433 -555.922478 0.0006019695925706022 6.276808146739229 6.297071211051453 0.09304007821124005
|
||||
21 48 -555.8352575412973 -555.800269 0.0007289279436951309 6.149373566959056 6.021098635803518 0.08156835130505401
|
||||
22 48 -556.2646335292416 -556.196151 0.0014267193591995426 5.0619719812409665 5.127955094071613 0.08671676229706261
|
||||
23 48 -555.6280533571866 -555.488929 0.002898424108053632 6.842691191613872 7.050223458554702 0.08140861884958689
|
||||
24 48 -556.1096232666304 -556.027926 0.0017020263881330304 5.657586194613102 5.611881174158804 0.07972132643906191
|
||||
25 48 -556.0586145325499 -555.968399 0.0018794902614563587 5.876517251840587 5.9792171885302 0.07481336580812663
|
||||
26 48 -556.0087786355175 -556.047132 0.000799028426719417 5.749737401113468 5.544452585448 0.08230729165632795
|
||||
27 48 -555.8257619240998 -555.747848 0.0016232067520789428 6.360724212251746 6.478925680043952 0.09531889948145894
|
||||
# Elastic_BCC.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
28 2 -23.683550425688207 -23.689367 0.0029082871558969714 0.0006476690684528243 0.0006222748588847215 7.473204990861061e-06
|
||||
29 2 -23.682831250812534 -23.689888 0.003528374593733119 0.0006432761519933859 0.0006166052221640683 7.127122445611516e-06
|
||||
30 2 -23.68295261393283 -23.689996 0.0035216930335852936 0.0009101925819088017 0.0008810425642385276 1.1371574694780278e-05
|
||||
31 2 -23.68109878542212 -23.690957 0.004929107288941026 1.0425659540351073e-06 0 4.15951496304338e-07
|
||||
32 2 -23.679217057039736 -23.690521 0.00565197148013219 0.0006251577985134269 0.0005982273815197694 7.343258745944861e-06
|
||||
33 2 -23.677874583347975 -23.69038 0.006252708326012879 0.0006209549901466793 0.0005925723584508478 7.86752228258034e-06
|
||||
34 2 -23.68417045871767 -23.689202 0.0025157706411658154 0.0006510533236333594 0.000627936302502093 6.90284124655432e-06
|
||||
35 2 -23.68171422709251 -23.690482 0.0043838864537448785 0.0009007679133117306 0.0008640138887772579 1.2830089572433173e-05
|
||||
36 2 -23.683028429337014 -23.689902 0.003436785331492942 0.0006422803220826019 0.0006152154094299004 8.366794989853822e-06
|
||||
37 2 -23.680657088577824 -23.690563 0.004952955711088336 0.0006308861673449904 0.0006038725030997851 7.2337021672241865e-06
|
||||
38 2 -23.68339392582471 -23.690207 0.0034065370876454892 0.0011163849369366242 0.001073697350280795 1.742887508735846e-05
|
||||
39 2 -23.68371008239117 -23.689285 0.0027874588044163318 0.0009201854998405662 0.0008900134830439369 1.0813709065012795e-05
|
||||
40 2 -23.683460340965794 -23.689768 0.0031538295171031905 0.00111846899581481 0.0010802490453594485 1.5612636700778318e-05
|
||||
41 2 -23.68226028408794 -23.68968 0.0037098579560304046 0.0009056805457233568 0.0008680034562143172 1.294226295424859e-05
|
||||
42 2 -23.682615253212656 -23.690074 0.003729373393671409 0.0014343132542892992 0.001373818765339883 2.3643110509364104e-05
|
||||
43 2 -23.684711203178654 -23.688108 0.0016983984106726524 0.0006578004894216757 0.0006336134468270066 7.710527309764122e-06
|
||||
44 2 -23.684069319297272 -23.689241 0.0025858403513634443 0.0009210090683632521 0.0008880101350772974 1.14373974674711e-05
|
||||
45 2 -23.683864034118397 -23.68952 0.0028279829408024426 0.0009167488562660538 0.0008860011286674525 1.0705802178878485e-05
|
||||
46 2 -23.685263331251566 -23.686278 0.0005073343742179048 0.0006658873094703266 0.0006406777661195993 8.36856874234892e-06
|
||||
47 2 -23.676313172254613 -23.690097 0.0068919138726943885 0.0008723081675532051 0.0008410160521654744 1.0770088039511588e-05
|
||||
48 2 -23.678370717593495 -23.690811 0.006220141203252538 0.0008799687262795387 0.0008500070587942196 1.0563640869932718e-05
|
||||
49 2 -23.679834898361754 -23.690266 0.0052155508191233935 0.001090220448513634 0.0010443227470470994 1.874654259914885e-05
|
||||
50 2 -23.682115571150796 -23.690597 0.004240714424602388 0.0011040891399710273 0.0010508330029076933 2.1742370866182558e-05
|
||||
51 2 -23.680523087727554 -23.690673 0.005074956136223108 0.0006301839929338136 0.0006038907185907066 7.629837286999395e-06
|
||||
52 2 -23.681873678354286 -23.690551 0.00433866082285661 0.0009009015698057525 0.0008590064027700842 1.4407742553907829e-05
|
||||
53 2 -23.681933670329983 -23.690693 0.004379664835008512 0.0008999859887119378 0.00085901105930017 1.4706474409434186e-05
|
||||
54 2 -23.680990770661616 -23.69021 0.004609614669192297 0.0008986014516444337 0.0008730051546239576 9.195536637211215e-06
|
||||
55 2 -23.68428236208832 -23.688943 0.002330318955838351 0.0009218654145892784 0.0008800306812833288 1.5750865622932986e-05
|
||||
56 2 -23.678442500520234 -23.690136 0.00584674973988264 0.0006229280982502122 0.0005939966329870902 8.165009813419099e-06
|
||||
57 2 -23.68495916593861 -23.687444 0.001242417030693943 0.0009334481842343943 0.0009030592450110901 1.2459665935516077e-05
|
||||
58 2 -23.683650087698403 -23.689801 0.0030754561507979616 0.0009146886995127335 0.0008740011441640107 1.3790684420065803e-05
|
||||
59 2 -23.681502954486742 -23.690408 0.004452522756629662 8.676768105015553e-07 0 3.240680393231324e-07
|
||||
60 2 -23.68117698946133 -23.690362 0.004592505269334524 0.0006335685150027863 0.0006067503605272931 9.15164948341692e-06
|
||||
61 2 -23.6723132193865 -23.688881 0.008283890306749697 0.0008552029764429457 0.000825005454527423 1.0602962676867024e-05
|
||||
62 2 -23.67915431820775 -23.690515 0.0056803408961254576 0.0015324337104039674 0.0014757797938717012 2.029967084566044e-05
|
||||
63 2 -23.67788652744124 -23.690551 0.00633223627938051 0.0006218059635019177 0.000599659903612039 7.059371587982898e-06
|
||||
64 2 -23.683181776438705 -23.689487 0.0031526117806475185 0.0006460132919675302 0.0006194384553771262 7.306540011934336e-06
|
||||
65 2 -23.68342432485804 -23.68986 0.003217837570979043 0.0009128387158414985 0.0008860124152629014 1.0063324790935266e-05
|
||||
66 2 -23.683795899043112 -23.689288 0.0027460504784446726 0.0014501415744079343 0.0013964791441335596 1.634580813973457e-05
|
||||
67 2 -23.67702679286211 -23.690457 0.006715103568943448 0.0006177094762742612 0.000593983164744591 6.846259914587257e-06
|
||||
68 2 -23.6755471205853 -23.689792 0.007122439707350381 0.0008684321474908634 0.0008340587509282545 1.3708593018602762e-05
|
||||
69 2 -23.675858694069547 -23.690006 0.007073652965226884 0.0006135945017800627 0.0005897694464788762 7.837789138931909e-06
|
||||
70 2 -23.67775880830078 -23.690571 0.006406095849609272 0.0006197498898006889 0.0005939781140749213 7.168264545953366e-06
|
||||
71 2 -23.682719000498977 -23.690213 0.003746999750511293 0.0011105542887553208 0.0010843154522554772 1.0715213908545272e-05
|
||||
72 2 -23.678725752477273 -23.690617 0.005945623761363095 0.0006240186495536759 0.000602468256425183 6.3872033430964215e-06
|
||||
73 2 -23.682334352185183 -23.689761 0.00371332390740875 0.0009081454045806998 0.0008790688255193674 1.1766132851933998e-05
|
||||
74 2 -23.67675240130456 -23.69027 0.006758799347720057 7.17691408500628e-07 0 2.1257441629080458e-07
|
||||
75 2 -23.681665763363924 -23.690599 0.0044666183180375185 0.0006366113471975775 0.0006137752031485143 6.341506023709431e-06
|
||||
76 2 -23.67999715890403 -23.69061 0.005306420547984914 9.68297638530712e-07 0 3.9524898403387837e-07
|
||||
77 2 -23.68010535430455 -23.690603 0.0052488228477240995 0.0008909316325228533 0.0008590331774733733 1.2098386805126825e-05
|
||||
78 2 -23.684906303932873 -23.687908 0.0015008480335634289 0.0009326791451496284 0.0009010105437784844 1.1591753173701619e-05
|
||||
79 2 -23.6795284703513 -23.690688 0.005579764824350519 0.000887685196588861 0.0008470064934816027 1.3731791391557682e-05
|
||||
80 2 -23.683179410557845 -23.689988 0.0034042947210775054 0.0006441846448414788 0.0006194465271514563 7.196144752014266e-06
|
||||
81 2 -23.68323767869593 -23.689613 0.003187660652034907 0.0009115392753762309 0.0008740732234773012 1.4947902161259588e-05
|
||||
82 2 -23.68183236151601 -23.690678 0.004422819241995057 0.0006364078366113062 0.000612375701673409 7.22485999537205e-06
|
||||
83 2 -23.681980868976133 -23.69017 0.004094565511932657 0.0009027683737416156 0.0008750051428420292 9.384212820680616e-06
|
||||
84 2 -23.684851885994853 -23.687892 0.0015200570025744042 0.001140506694094384 0.0011120701416727273 1.1609340203945644e-05
|
||||
85 2 -23.6827300477389 -23.690132 0.003700976130549094 0.0009071538402871029 0.0008680184329840007 1.4544159466199343e-05
|
||||
86 2 -23.68019960455659 -23.690843 0.005321697721704766 0.0006294962345905483 0.0006081134762525825 5.6732027757632976e-06
|
||||
87 2 -23.679598831860122 -23.690598 0.005499584069939445 0.0012573990334883965 0.0012176748334428202 1.1962463297782716e-05
|
||||
88 2 -23.67871455055622 -23.690656 0.005970724721890974 0.0006241805767236504 0.0006024765555604633 6.895068515609792e-06
|
||||
89 2 -23.678868845455437 -23.690254 0.005692577272281341 0.0010830560724874613 0.0010434960469498675 1.615532550853581e-05
|
||||
90 2 -23.679636012401485 -23.690694 0.005528993799257975 0.0006263875636531727 0.0006010740387007244 7.903537738196031e-06
|
||||
91 2 -23.682043199422363 -23.690097 0.004026900288819135 0.0009027574482814029 0.0008730234819293235 1.1234812567190779e-05
|
||||
92 2 -23.6847790305174 -23.688402 0.0018114847412995516 0.0006565952487981911 0.0006321803540129985 7.524680592846146e-06
|
||||
93 2 -23.684267663587402 -23.688669 0.002200668206299383 0.0011318841204680252 0.0010924742559895863 1.6088971641774115e-05
|
||||
94 2 -23.680195826904452 -23.690538 0.005171086547774095 0.0008909214481266154 0.0008610145178799253 1.0067273387016074e-05
|
||||
95 2 -23.682919676244797 -23.689722 0.003401161877601311 0.0006455664063477601 0.0006251287867311823 7.046464863059511e-06
|
||||
96 2 -23.6789727921789 -23.690581 0.005804103910550751 7.440744077340862e-07 0 2.351667886544076e-07
|
||||
97 2 -23.6841021543428 -23.688755 0.002326422828600627 0.0006510215486505855 0.0006251143895320279 8.030697181711328e-06
|
||||
98 2 -23.673697689395997 -23.689312 0.0078071553020020446 0.0008603705114467943 0.0008290597083443387 1.2755097615936328e-05
|
||||
99 2 -23.684908080364973 -23.687388 0.0012399598175125703 0.00114424893464328 0.0011202374748239769 9.8042301755633e-06
|
||||
100 2 -23.681765120751034 -23.690664 0.004449439624483631 0.0006357550068723489 0.000610940258945177 6.039083294762491e-06
|
||||
101 2 -23.67452535830395 -23.68941 0.007442320848024764 0.0006109707522982936 0.0005883553348105209 7.4793452087601e-06
|
||||
102 2 -23.68323252747362 -23.690035 0.0034012362631905546 0.0009114851293478345 0.0008810062428836699 1.0600383641488798e-05
|
||||
103 2 -23.675868567247498 -23.690015 0.0070732163762503575 0.0008691580616761525 0.0008450195264016091 9.413578731873354e-06
|
||||
104 2 -23.678580559511797 -23.690752 0.006085720244101367 0.0006235474095237697 0.0005996415596004001 6.797603319150954e-06
|
||||
105 2 -23.682994317977727 -23.689825 0.0034153410111361637 0.0009121092701608352 0.0008800215906442294 1.1017209051180702e-05
|
||||
106 2 -23.678780424042234 -23.690562 0.005890787978882983 0.0008835102928314556 0.0008560011682235019 9.575578494296712e-06
|
||||
107 2 -23.67876249865956 -23.690622 0.005929750670221168 0.0008821088701977608 0.000839001787840765 1.4841544100277078e-05
|
||||
108 2 -23.68436139606051 -23.688764 0.0022013019697446623 0.0009237282607570658 0.0008910185183260783 1.209460753593149e-05
|
||||
109 2 -23.683424088333926 -23.690011 0.0032934558330364183 0.0006455203600340634 0.000619428769109088 6.989026399793863e-06
|
||||
110 2 -23.684779721028715 -23.687696 0.001458139485642107 0.001141797433989905 0.0010875899962761704 2.2136538982954967e-05
|
||||
111 2 -23.679797456113487 -23.691019 0.005610771943256765 0.0008874593771729959 0.0008540035128733372 1.1308583892515422e-05
|
||||
112 2 -23.684417341164778 -23.689025 0.002303829417611425 6.714174676359748e-07 0 2.644761370496016e-07
|
||||
113 2 -23.682105456103983 -23.689952 0.003923271948009344 7.375812270824912e-07 0 2.8771010902764287e-07
|
||||
114 2 -23.679373421085316 -23.69061 0.005618289457341774 0.0008858347796704 0.0008580011655003739 9.722687227850559e-06
|
||||
115 2 -23.681010184385528 -23.690595 0.004792407807235222 0.0008941992544333592 0.0008680069124148724 9.370876330041024e-06
|
||||
116 2 -23.677454858792316 -23.690231 0.006388070603842166 0.0006184384316604387 0.0005925892337867774 8.312419175853351e-06
|
||||
117 2 -23.678114521021005 -23.690469 0.006177239489497666 0.0008788046792865227 0.0008500294112558695 1.1352897205088784e-05
|
||||
118 2 -23.682809722814348 -23.690482 0.003836138592825833 0.0009064559135650289 0.0008740102974221756 1.1795193341019936e-05
|
||||
119 2 -23.674450464362597 -23.689613 0.007581267818702386 0.0008635816907038502 0.0008320192305469868 1.187361574026187e-05
|
||||
120 2 -23.685032339762486 -23.687426 0.0011968301187561536 0.0011440058963993365 0.0010957773496472721 1.970497231803318e-05
|
||||
121 2 -23.68304122969051 -23.689562 0.003260385154744583 0.0006464166362469207 0.0006265237425668717 6.3017276519511915e-06
|
||||
122 2 -23.681364260701372 -23.6904 0.004517869649314221 4.267895554007491e-07 0 1.7302665824918927e-07
|
||||
123 2 -23.67844920533555 -23.690561 0.006055897332224447 0.0006225018097339703 0.0005982273815197696 6.582397942969301e-06
|
||||
124 2 -23.672940099761256 -23.689107 0.00808345011937206 0.0008575379793971082 0.0008180073349304395 1.391603081430918e-05
|
||||
125 2 -23.681254362761038 -23.690145 0.0044453186194814975 0.0008995456560811303 0.0008740766556772925 1.0851094571305248e-05
|
||||
126 2 -23.67779556683923 -23.690482 0.006343216580384947 0.0006205800441185542 0.0005939983164959308 8.129412811435605e-06
|
||||
127 2 -23.683200225607614 -23.689864 0.0033318871961931507 0.0009128887595774931 0.0008860124152629013 9.97773853289628e-06
|
||||
# Elastic_FCC.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
128 4 -46.449419379192804 -46.437936 0.002870844798200878 0.0007059505355197568 0.0012659494460680492 0.00015753511956934365
|
||||
129 4 -46.45314527769014 -46.438504 0.0036603194225346414 0.0007168985997028536 0.0014925494966666934 0.00020422648261593705
|
||||
130 4 -46.44682076293436 -46.436378 0.002610690733590104 0.00048609814277360313 0.0008105923759819111 0.00011091932801228277
|
||||
131 4 -46.45355378679178 -46.441551 0.0030006966979456706 0.0008594099757795238 0.0012836751925623551 0.00012412471944532537
|
||||
132 4 -46.424019683367455 -46.416957 0.0017656708418645195 0.0007451662429462805 0.0011861458594962088 0.00012127805029521054
|
||||
133 4 -46.45075505355728 -46.440495 0.0025650133893204696 0.000724680074411827 0.001212440514004708 0.00011294087462621892
|
||||
134 4 -46.45010223160056 -46.437972 0.0030325579001395653 0.0011124126552724712 0.0023582264522305743 0.00031785390768541153
|
||||
135 4 -46.46241820913431 -46.44586 0.00413955228357743 0.0010738118603326398 0.0020339498518891753 0.0002714150834993237
|
||||
136 4 -46.447395590707615 -46.435744 0.002912897676903725 0.0008366669405743704 0.0016908494906407252 0.000271427020697695
|
||||
137 4 -46.45234519554148 -46.438209 0.0035340488853705665 0.0007011638356456945 0.0011600499989224602 0.00011030103845573987
|
||||
138 4 -46.436395199561105 -46.42629 0.0025262998902757516 0.00048298896558507485 0.0005297018029042378 1.4969274599307526e-05
|
||||
139 4 -46.45463652265128 -46.443301 0.0028338806628198654 0.0008550496926518231 0.0018184215682838787 0.00024050387897419007
|
||||
140 4 -46.451323857920244 -46.439002 0.0030804644800603853 0.0009776437926361074 0.00141697353539154 0.00011509877037350062
|
||||
141 4 -46.4421940460712 -46.432438 0.002439011517800793 0.0008916562579050465 0.0010104691979471716 5.904351495072233e-05
|
||||
142 4 -46.418380320133615 -46.412654 0.001431580033402824 0.0010993863104813335 0.0018019597664764885 0.00019133117703358624
|
||||
143 4 -46.455923399590034 -46.443231 0.003173099897509246 0.0006931717693924824 0.0016915909671075926 0.00021075721045094682
|
||||
144 4 -46.44135997040341 -46.431513 0.0024617426008521903 0.0011445971853000314 0.001680544852123858 0.0001345270533612412
|
||||
145 4 -46.44453730650632 -46.435608 0.0022323266265793507 0.0007081472085416715 0.0009593039143045338 5.8975376888697596e-05
|
||||
146 4 -46.45126272058148 -46.437689 0.003393430145370857 0.000722933893970847 0.00121770850370686 0.00014247444376326397
|
||||
147 4 -46.437496374016504 -46.428447 0.002262343504126463 0.0008678647842702663 0.002060081551783812 0.0003087196302420257
|
||||
148 4 -46.44290243919736 -46.432255 0.00266185979934086 0.0005285309708195018 0.0006274201144368897 5.6467891662316214e-05
|
||||
149 4 -46.45479908216099 -46.442315 0.003121020540246988 0.000861339853957303 0.002424436841825334 0.0004118852617349768
|
||||
150 4 -46.449147338733 -46.436613 0.003133584683249424 0.0004829935671781076 0.0005321240456885968 3.906904059802595e-05
|
||||
151 4 -46.440897050360455 -46.430825 0.0025180125901140826 0.0007516390247801326 0.0013999871427981042 0.0001679984833695052
|
||||
152 4 -46.44330901276041 -46.43312 0.002547253190101628 0.0004849740631419445 0.0007272771136231361 6.33192908969644e-05
|
||||
153 4 -46.44514050683462 -46.434347 0.0026983767086541377 0.000711985141575448 0.0012844516339668068 0.0001587305518370497
|
||||
154 4 -46.439637812439656 -46.430573 0.002266203109913434 0.0007257899311233695 0.0013157461761297276 0.00014305889869700678
|
||||
155 4 -46.4620146382372 -46.445665 0.004087409559300426 0.0008319923592270799 0.0018078915896701322 0.00027299947421250407
|
||||
156 4 -46.447343663407295 -46.435898 0.0028614158518234234 0.0007089367510008896 0.0018693009388538807 0.0002655935644046179
|
||||
157 4 -46.45276249010811 -46.442107 0.0026638725270267116 0.0005069911020824217 0.0006020930160697763 3.205203464393537e-05
|
||||
158 4 -46.44683257380731 -46.434432 0.0031001434518280746 0.0008347024941218241 0.001092982159049268 9.51724751220283e-05
|
||||
159 4 -46.45030335060375 -46.436308 0.003498837650937503 0.0009913871654618335 0.0018391508910364043 0.00024912329093065036
|
||||
160 4 -46.432417044492965 -46.423938 0.002119761123241304 0.0007728068328394995 0.001463463016273387 0.00019917724119960863
|
||||
161 4 -46.43696424744351 -46.428115 0.0022123118608785575 0.0005387066555052264 0.0008584497655658133 9.335922915083452e-05
|
||||
162 4 -46.43547575019064 -46.4269 0.0021439375476592915 0.0010053604782236786 0.001845719913746395 0.0002452373876850507
|
||||
163 4 -46.43185011865201 -46.421142 0.002677029663001207 0.0009126886987235064 0.0013091501059847952 9.42214416562879e-05
|
||||
164 4 -46.44102793149751 -46.432233 0.0021987328743779955 0.0006930676677848313 0.0007253109677924358 2.4465462761995804e-05
|
||||
165 4 -46.440926698557476 -46.429408 0.002879674639368446 0.0007160454088652537 0.0010683276650915673 9.398920039540659e-05
|
||||
166 4 -46.45969531406866 -46.445145 0.0036375785171660624 0.0008295265599588202 0.0017760382878755743 0.00024241816831302733
|
||||
167 4 -46.445788312362446 -46.435868 0.0024800780906115705 0.0010031419195188059 0.0023760747042128115 0.0003903232451152344
|
||||
168 4 -46.451544900556044 -46.439663 0.0029704751390102757 0.00047549472692123607 0.0011194034125372317 0.0001158361212490217
|
||||
169 4 -46.43606532758425 -46.428287 0.001944581896063724 0.0010326775803301427 0.001277000391542618 7.062828588859055e-05
|
||||
170 4 -46.432331958193195 -46.424584 0.0019369895482981292 0.0005466185907433337 0.0008032957114288611 5.904555848452856e-05
|
||||
171 4 -46.41876087564388 -46.413045 0.001428968910971662 0.0008981113676379902 0.001248322073825501 7.402047226437938e-05
|
||||
172 4 -46.44592630368223 -46.436994 0.002233075920557326 0.0008463264572798875 0.0013319391878010044 0.00016929450281646184
|
||||
173 4 -46.457346206915496 -46.443604 0.003435551728873776 0.0007005851808823989 0.0011770463032523403 0.00012299373814628317
|
||||
174 4 -46.45312682773229 -46.439718 0.003352206933072921 6.681201017395736e-07 0 1.773821495582766e-07
|
||||
175 4 -46.44918479646863 -46.435527 0.003414449117157048 0.0008657925757372223 0.0009338393866184911 5.636202200963949e-05
|
||||
176 4 -46.445141876342646 -46.434787 0.002588719085661495 0.0008849577672468378 0.0011732919500277842 7.007851255641592e-05
|
||||
177 4 -46.44785120172484 -46.434929 0.003230550431210233 0.0010024999894309155 0.0013494917561808224 8.897715674596321e-05
|
||||
178 4 -46.4366806340099 -46.426499 0.0025454085024758655 0.0009092114011350977 0.0012489379488189155 9.236934348825125e-05
|
||||
179 4 -46.449289744544835 -46.437025 0.003066186136209126 0.0006791254470562099 0.0009384188830154686 7.462555865991958e-05
|
||||
180 4 -46.43879791503485 -46.428937 0.0024652287587123567 0.0008989419458031871 0.0012863529842154521 0.000109197943286113
|
||||
181 4 -46.45410746000166 -46.442516 0.002897865000415223 0.0005036271518276814 0.0009485546900416443 0.00014198169095287576
|
||||
182 4 -46.440550000231084 -46.428736 0.0029535000577709525 0.0007535697360378177 0.001424321592899581 0.00016920327565302876
|
||||
183 4 -46.444259606238504 -46.433359 0.0027251515596251608 0.000890888667696018 0.001276381604380132 0.00010374431212330116
|
||||
184 4 -46.45257081550288 -46.438799 0.0034429538757194678 0.0006854672760112866 0.0008186940820599596 3.693276474486921e-05
|
||||
185 4 -46.45476656646627 -46.441993 0.0031933916165680643 0.0007001709073471893 0.001887735150914979 0.0002673183538560839
|
||||
186 4 -46.44945544741455 -46.439033 0.0026056118536370576 0.0006781466268965856 0.0008215680130092699 5.231575626220524e-05
|
||||
187 4 -46.44853153781853 -46.436967 0.0028911344546322937 0.0008575233227317932 0.0014823235139469384 0.00018091398929991144
|
||||
188 4 -46.437543251329274 -46.427245 0.0025745628323186054 0.0008765266586760429 0.0012938856209109056 0.00010153952725418422
|
||||
189 4 -46.451301929520326 -46.438046 0.003313982380081626 0.000990058708219602 0.0016272885423304622 0.00017530797561699708
|
||||
190 4 -46.428065668618125 -46.420083 0.0019956671545315885 0.0011576950982011586 0.002395244872659161 0.0003659906389305357
|
||||
191 4 -46.46059498718306 -46.445247 0.0038369967957638806 0.0006869039495666505 0.0012193309640946546 0.00012808374932253946
|
||||
192 4 -46.459025785295495 -46.446044 0.00324544632387358 0.0006819062456317883 0.0013053290772828128 0.00014055076780633235
|
||||
193 4 -46.4472076269171 -46.434472 0.0031839067292747103 0.0007033250531819843 0.0008323340675474 6.714689418820961e-05
|
||||
194 4 -46.45647747586852 -46.44458 0.002974368967128882 0.0004969729233495271 0.0009744208536356352 8.5959267763634e-05
|
||||
195 4 -46.454012916098755 -46.441776 0.0030592290246893583 0.0008612512380962512 0.0013392318693937952 0.00013998142982430808
|
||||
196 4 -46.449301853130834 -46.436389 0.003228213282708836 0.0010034770959693495 0.0017867411676009484 0.0002041191470396012
|
||||
197 4 -46.45986189588493 -46.446416 0.0033614739712319874 0.0004885941842889961 0.0006588778338963909 6.598253389688084e-05
|
||||
198 4 -46.46570340093557 -46.449806 0.003974350233891144 0.0009395124429699693 0.002135055034419488 0.0003147147425710622
|
||||
199 4 -46.434618465742716 -46.427189 0.0018573664356793529 0.0007681988885720929 0.0010507882755341346 7.240028903302913e-05
|
||||
200 4 -46.43616012505086 -46.427857 0.002075781262714571 0.0007642483987481939 0.001487666629322578 0.00018340350484719352
|
||||
201 4 -46.455742605443476 -46.44004 0.003925651360868088 0.0005000785683184892 0.0007572027469575109 5.8185898183808124e-05
|
||||
202 4 -46.44835282596954 -46.437214 0.0027847064923864906 0.0007072954388231983 0.001505586264549461 0.00018004417324490676
|
||||
203 4 -46.43161552165446 -46.422628 0.002246880413613539 0.000734470624323285 0.0016017134575197897 0.0002616141444192813
|
||||
204 4 -46.45731094764715 -46.443535 0.003443986911788599 0.0009771773754340357 0.0015903043733826552 0.00017020457679472068
|
||||
205 4 -46.4514086584247 -46.439922 0.0028716646061734963 0.0008658042187733241 0.0015304933845005665 0.0001536448942322317
|
||||
206 4 -46.449569628153036 -46.437675 0.0029736570382592475 0.0011194423447973005 0.002440246094147064 0.00040760049863825903
|
||||
207 4 -46.45838297689729 -46.445558 0.0032062442243230294 0.0006753640615860762 0.0011339241597214515 0.00012024340570556877
|
||||
208 4 -46.451268042556684 -46.439106 0.003040510639170435 0.0009894136156635223 0.0018307310015400948 0.0002463350303907656
|
||||
209 4 -46.45824710825022 -46.443073 0.003793527062555313 0.000474940300854706 0.0005766870901971016 2.88113955683458e-05
|
||||
210 4 -46.45358101716386 -46.4397 0.003470254290965258 0.0006954516437558515 0.0012041744059728225 0.00011613050403905511
|
||||
211 4 -46.4481560611185 -46.436374 0.00294551527962561 0.0007321360417726266 0.0014616565944160756 0.00022875617865569567
|
||||
212 4 -46.43662351995833 -46.426557 0.002516629989582242 0.0007296580127353786 0.0013596242127882248 0.00012567024205996643
|
||||
213 4 -46.44481234162873 -46.434009 0.002700835407182467 0.000867663116014581 0.0013911311943882213 0.00015482956548382499
|
||||
214 4 -46.447286848239536 -46.436262 0.002756212059884078 0.001112453234546743 0.002503347159304918 0.0003218078048140153
|
||||
215 4 -46.44409607291196 -46.434505 0.0023977682279898715 0.0008656177233307778 0.0010416371729157902 5.025622263541418e-05
|
||||
216 4 -46.450927455657954 -46.438768 0.0030398639144877393 0.0008453593977075672 0.0010982850267576263 8.722900257121779e-05
|
||||
217 4 -46.451079935373336 -46.440254 0.002706483843333274 0.000488248599820173 0.000606989291503565 5.8412976995735326e-05
|
||||
218 4 -46.43457247624367 -46.42286 0.0029281190609182772 0.0004966701776032717 0.0007365242697969973 7.580604579237414e-05
|
||||
219 4 -46.42603852464038 -46.418078 0.0019901311600953875 0.001048972511613803 0.002028412186908765 0.0002481860679414137
|
||||
220 4 -46.453423171780294 -46.440513 0.00322754294507277 0.0006995827794613841 0.0011581899671470135 0.00013785245445620348
|
||||
221 4 -46.41575493812113 -46.409824 0.0014827345302830253 0.0007527978240561654 0.0017595738120351758 0.00023929189786289315
|
||||
222 4 -46.454925838218934 -46.440329 0.003649209554733801 0.000500557364784267 0.0009534044262536227 0.0001069299091375108
|
||||
223 4 -46.44997363447086 -46.43773 0.00306090861771402 0.0006817503311244515 0.0009261803280139349 7.40659410711296e-05
|
||||
224 4 -46.4253139865657 -46.416525 0.0021972466414243996 0.0005574124240896749 0.0007573664898845208 5.9990837657560584e-05
|
||||
225 4 -46.45383418858459 -46.440293 0.003385297146147437 0.0006952778805320343 0.0007725386721711737 1.8967909625603078e-05
|
||||
226 4 -46.4527677531852 -46.43839 0.0035944382963002397 0.0005074067513941756 0.0005612022808221648 1.7048497300551027e-05
|
||||
227 4 -46.45371472632483 -46.438916 0.0036996815812084805 0.0006927906942964374 0.0016508785539826967 0.00021608411871379442
|
||||
# GSF_110.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
228 24 -278.7394482687143 -279.068761 0.013721363803571288 2.284609698675641 1.7563531607236627 0.04751025207645859
|
||||
229 24 -279.90147922453025 -279.784296 0.004882634355427721 0.9481136433899751 0.9057668890923312 0.024091448711683137
|
||||
230 24 -279.99303459264246 -279.901657 0.003807399693435798 0.27939758684921057 0.0015659463592345684 0.011278221346954791
|
||||
231 24 -279.6325452321236 -279.584238 0.0020128013384829537 1.5733816428405147 1.0355722476061242 0.05514579560026418
|
||||
232 24 -279.9014816714558 -279.784283 0.004883277977325425 0.9481032736656636 0.905639618850677 0.024120424627426737
|
||||
233 24 -279.18080125548425 -279.302158 0.005056531021490211 2.3891188296602803 1.77196513720784 0.06278114760662741
|
||||
234 24 -279.58906859903016 -279.55564 0.0013928582929239042 1.9510647815630762 1.4056265063522388 0.05372915506243688
|
||||
235 24 -279.01008912590385 -279.246939 0.009868744754006306 1.576103365411176 0.48139641510505654 0.08186316569535886
|
||||
236 24 -279.1808052287622 -279.302157 0.005056323801575502 2.3891166568862507 1.7719533466996242 0.06278160931469959
|
||||
237 24 -279.0102375546187 -279.246935 0.009862393557554583 1.5752856818740288 0.4809484797522494 0.08192552408227374
|
||||
238 24 -279.99300017454743 -279.896025 0.004040632272809337 0.2807267769481566 0.010605498385271668 0.011260869259057414
|
||||
239 24 -279.63280515597864 -279.584237 0.002023673165777969 1.572278683099105 1.035836120943849 0.05511223647083779
|
||||
240 24 -278.86075008388065 -279.124427 0.010986538171640822 2.3852747181453258 1.8095458871694858 0.06238817074138799
|
||||
241 24 -279.2919059230784 -279.379366 0.003644169871733993 1.778967252309308 0.898269270570913 0.07654340679727566
|
||||
242 24 -279.2918490706447 -279.37937 0.0036467053898050494 1.7789303291769858 0.8980813549985325 0.07655044302329123
|
||||
243 24 -278.8607478342331 -279.124427 0.01098663190695485 2.3852742689784865 1.8095233743624317 0.06238403418240839
|
||||
244 24 -279.99303459267975 -279.901657 0.003807399694989518 0.2793975850021208 0.001570374477632644 0.011277602594655205
|
||||
245 24 -279.90611393970386 -279.79264 0.0047280808209938146 0.8363547166178429 0.8392614851641887 0.024245211416526094
|
||||
246 24 -279.99300017451037 -279.896025 0.004040632271265092 0.2807267788073259 0.010602432928342438 0.011261322869105092
|
||||
247 24 -278.89696993850646 -279.206496 0.012896919228898204 1.3891331932255764 0.005326518562813801 0.06646589345749519
|
||||
248 24 -279.5890730363494 -279.55564 0.001393043181226498 1.951056895479826 1.4056318995939159 0.05372827847481812
|
||||
249 24 -279.9061247442838 -279.79264 0.004728531011823615 0.8363685609945011 0.8392625707893806 0.024247523055861066
|
||||
# GSF_112.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
250 30 -345.1450219384706 -345.175835 0.0010271020509795411 2.717319502858559 1.0573953217004513 0.13920386105058577
|
||||
251 30 -346.82221854479445 -346.361714 0.015350151493148207 1.632237348423509 1.2202849393785045 0.10106308013737098
|
||||
252 30 -346.30710274261463 -345.795524 0.01705262475382104 2.436246622188718 2.112860875265572 0.11715934026889818
|
||||
253 30 -344.88601370869435 -345.164602 0.009286276376855085 3.3147787664371213 1.765832198707454 0.1575967753459535
|
||||
254 30 -346.96761300569506 -346.593523 0.012469666856501742 1.3282251180298508 0.011488671289579136 0.08673364997959392
|
||||
255 30 -346.7947214902922 -346.396186 0.013284516343073467 1.7437079275354652 0.9954683928312341 0.09785709731516119
|
||||
256 30 -345.09635089549386 -345.319406 0.007435170150205295 3.7551265234519047 1.7720408520962492 0.1804899164014775
|
||||
257 30 -345.6488033669046 -345.594794 0.0018003122301536224 3.4299601910210824 1.516014156909493 0.16692725262994135
|
||||
258 30 -346.2857188829197 -345.98566 0.010001962763989998 2.7076656002718957 1.4062522652198646 0.1355673486594701
|
||||
259 30 -345.7073698260212 -345.383994 0.010779194200707328 2.464237779046815 0.9635743079908264 0.13377912710188172
|
||||
260 30 -346.9672413372577 -346.582564 0.012822577908589967 1.3289966063656034 0.012674058702720292 0.08673654726022414
|
||||
261 30 -345.3320821496915 -345.452139 0.004001895010283836 4.516038363441226 2.7877194059915715 0.15196212074054408
|
||||
262 30 -346.967619831954 -346.593523 0.012469894398465915 1.3282094296817861 0.011488340001932391 0.08673288183610289
|
||||
263 30 -345.59470131236276 -345.281949 0.010425077078758704 2.924115021674531 1.8731426858085318 0.1300207773740549
|
||||
264 30 -346.1583458854685 -345.928661 0.007656162848951454 3.4276959838802483 2.1008744724980595 0.1329994174061865
|
||||
265 30 -344.6852467645984 -345.111657 0.014213674513386346 4.880436595507171 3.3580683192526024 0.15177997091071244
|
||||
266 30 -346.81494160322626 -346.367123 0.0149272867742089 1.7009938742524378 1.3357971308825305 0.10138601911051605
|
||||
267 30 -346.9671912993227 -346.582565 0.01282087664408967 1.3289846793895417 0.012547437347920888 0.08673752892781371
|
||||
268 30 -344.5298815779787 -344.91356 0.012789280734043966 4.310110663286712 3.4418344030629946 0.129385201249211
|
||||
269 30 -346.34821931907 -345.836703 0.01705054396899944 2.178096017195422 1.6087691475914125 0.11778998122978773
|
||||
270 30 -344.91481191906615 -344.984307 0.002316502697794931 3.5198661433472864 2.542628781803588 0.12205494252670351
|
||||
271 30 -346.78546252472466 -346.393931 0.013051050824155178 1.94197732536741 1.211680725041048 0.0989956010948059
|
||||
# Liquid.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
272 100 -1104.744380103324 -1105.601723 0.00857342896676073 31.159376939931345 31.398538862958276 0.5823254440635126
|
||||
273 100 -1098.9963439551348 -1099.673012 0.006766680448652096 34.32632727869525 32.03167217885341 0.6352150956938466
|
||||
274 100 -1123.7499008194495 -1121.31506 0.02434840819449619 23.698932680637284 20.81076453205443 0.4839981414162848
|
||||
# Surface.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
275 24 -279.99300045847474 -279.911828 0.0033821857697802216 0.2807270475103909 0.00275309353273731 0.011629152270843842
|
||||
276 48 -551.0944516655966 -555.359452 0.08885417363340527 6.53104870800665 0.003020630397781231 0.1946214820670385
|
||||
277 40 -458.2093417567821 -459.216162 0.025170506080446842 5.604001973159528 5.046136400330455 0.10969248685719717
|
||||
278 40 -459.8569274402604 -461.144076 0.032178713993489795 2.6878486074406003 0.005582740008275506 0.08164260509480835
|
||||
279 24 -279.8962710181909 -279.635146 0.010880209091285545 1.2363350458902338 1.2887998367287297 0.008642248343081645
|
||||
280 30 -346.9676134072888 -346.592525 0.01250294690962619 1.3282243301210368 0.008446203407448815 0.08667751948511615
|
||||
281 30 -345.88769685090153 -345.744506 0.004773028363384431 3.991628196849273 3.1249613669778387 0.08608541788131444
|
||||
# Volume_A15.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
282 8 -66.4673081915344 -66.990732 0.06542797605819928 6.986189980727656e-15 0 1.2254375754879494e-15
|
||||
283 8 -72.67688677718508 -72.957807 0.03511502785186593 3.0372311940703283e-14 0 5.07710193331512e-15
|
||||
284 8 -94.20689134593674 -94.145745 0.0076432932420917865 9.75068365564744e-15 0 1.3210778282843178e-15
|
||||
285 8 -94.43959930715774 -94.554682 0.014385336605283072 7.513193931082253e-15 0 9.985456627345873e-16
|
||||
286 8 -79.3984348119919 -79.438363 0.004991023501011327 2.041346779416037e-14 0 3.1384761687662057e-15
|
||||
287 8 -69.38881649753503 -69.627817 0.029875062808120134 4.8459053965904555e-15 0 7.921903873627419e-16
|
||||
288 8 -83.05446756643109 -82.604907 0.05619507080388608 3.0324911410972147e-15 0 5.423902068220817e-16
|
||||
289 8 14.36913960146158 14.89048 0.06516754981730255 7.133947763360408e-14 0 1.054093878155582e-14
|
||||
290 8 -94.1337063919874 -94.367599 0.029236576001574477 1.9679778891917628e-14 0 2.9026172880636994e-15
|
||||
291 8 -89.38604870906923 -89.248227 0.017227713633653607 4.582386904104476e-15 0 7.843841317208463e-16
|
||||
292 8 -87.49613315602322 -87.211997 0.03551701950290287 7.825729643200185e-15 0 1.2649025345664218e-15
|
||||
293 8 -93.42132543011724 -93.66897 0.030955571235345758 3.2397472864360352e-15 0 4.829692497681266e-16
|
||||
294 8 -8.052202005079538 -7.989166 0.00787950063494225 8.609142708087464e-14 0 1.2718594985065371e-14
|
||||
295 8 -85.37693467814843 -84.982834 0.04926258476855416 3.0255367793665337e-15 0 4.657732532997727e-16
|
||||
296 8 -92.37316600921555 -92.536373 0.020400873848055667 2.184850549360711e-14 0 3.302624377680511e-15
|
||||
297 8 -26.571487996935318 -26.77612 0.025579000383085138 6.289608360574374e-14 0 9.548139639518638e-15
|
||||
298 8 -77.90862144335844 -77.544107 0.045564305419805606 4.443640124284631e-15 0 6.402936629975228e-16
|
||||
299 8 -80.55559421965697 -80.114217 0.05517215245712137 5.950686646909527e-15 0 9.32847549206528e-16
|
||||
300 8 -41.8348073557979 -42.143041 0.03852920552526218 7.191411241101245e-14 0 1.0223562034695928e-14
|
||||
301 8 -91.02064653406774 -91.040671 0.002503058241533296 7.098247667106964e-15 0 1.2611439670351388e-15
|
||||
302 8 -84.76860696260842 -84.499231 0.033671995326052695 3.292156582234674e-14 0 6.114358151732002e-15
|
||||
303 8 -60.71230661848671 -61.825173 0.13910829768916155 1.1684889054768442e-14 0 1.9892941460764035e-15
|
||||
304 8 -91.58119532513705 -91.156873 0.05304029064213012 4.048604220417227e-15 0 6.871108680581625e-16
|
||||
305 8 -54.2863278281342 -54.658744 0.046552021483225126 7.53183408720206e-14 0 1.3002713729005595e-14
|
||||
306 8 -72.29250988286074 -72.277255 0.001906860357593132 1.696318811849464e-15 0 2.5831116759467143e-16
|
||||
307 8 -75.14362523058178 -74.923334 0.027536403822722377 4.611269918034676e-15 0 7.722636549342687e-16
|
||||
308 8 -64.41770166120224 -64.798066 0.04754554234972019 1.2702681534066167e-14 0 2.2444430573346588e-15
|
||||
309 8 -93.30049446017688 -93.048342 0.03151905752210915 9.685378629794481e-15 0 1.429248525673911e-15
|
||||
310 8 -63.56337380228108 -64.38702 0.10295577471486617 3.9642390582844406e-15 0 7.099175125073002e-16
|
||||
311 8 -88.81213088735903 -88.352871 0.057407485919879875 1.7920329747992718e-14 0 2.8689615787225176e-15
|
||||
# Volume_BCC.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
312 2 -16.389215241386754 -16.763625 0.18720487930662344 8.546959856616144e-16 0 2.8449465006019636e-16
|
||||
313 2 16.196246486257515 16.314145 0.05894925687124264 4.3208450413179405e-14 0 1.7100325785020704e-14
|
||||
314 2 -21.242304450796592 -21.209071 0.016616725398295173 2.9773573143437273e-15 0 1.022329802843226e-15
|
||||
315 2 -15.805603050365981 -15.780524 0.01253952518299073 1.4477866738564198e-14 0 5.729177259920319e-15
|
||||
316 2 -19.055415660580014 -19.002205 0.02660533029000689 4.510623776064678e-15 0 1.5033214157391418e-15
|
||||
317 2 -22.674158245392444 -22.620568 0.02679512269622286 1.4635638982113093e-15 0 4.949744318120489e-16
|
||||
318 2 4.0424736061890565 4.096885 0.02720569690547192 2.3527322323072343e-14 0 8.021361352916756e-15
|
||||
319 2 56.210386680845055 56.26276 0.026186659577472682 7.991489424248318e-14 0 2.151734284818139e-14
|
||||
320 2 -22.558104169398465 -22.585113 0.013504415300767292 3.595498874802339e-15 0 1.3553972758965453e-15
|
||||
321 2 -21.759976410662162 -21.795501 0.017762294668919765 1.297406170555098e-15 0 5.227300074276778e-16
|
||||
322 2 33.30762744613362 33.110078 0.09877472306681057 2.4083057494999886e-14 0 7.902243674233015e-15
|
||||
323 2 -20.821568981384452 -20.885998 0.032214509307774364 2.3647685270492707e-15 0 8.280413391995959e-16
|
||||
324 2 -23.55238606070651 -23.601336 0.024474969646744782 1.7566678548460165e-15 0 6.807479565583882e-16
|
||||
325 2 -23.171474216863377 -23.207313 0.017919391568311127 6.502953947438587e-16 0 1.8774555397755103e-16
|
||||
326 2 -19.781756813506046 -19.898089 0.0581660932469763 5.421297014859726e-15 0 2.141805251672698e-15
|
||||
327 2 -23.450283636101595 -23.405474 0.02240481805079675 1.3039583012513364e-15 0 4.163336342344337e-16
|
||||
328 2 -4.653024677499806 -4.781324 0.06414966125009691 1.1609655493254915e-14 0 4.3038489438984584e-15
|
||||
329 2 -18.675358792101914 -18.864936 0.0947886039490431 1.5310917439226636e-15 0 4.2095956350370517e-16
|
||||
330 2 -17.53441810861724 -17.813086 0.13933394569138002 7.13728569058591e-16 0 2.1973164029039557e-16
|
||||
331 2 -11.048380152675035 -11.197201 0.0744104236624823 4.696774623183185e-15 0 1.5334955527634975e-15
|
||||
332 2 -23.68490965571968 -23.696705 0.0058976721401613474 2.168750394691902e-15 0 7.550383929189053e-16
|
||||
# Volume_FCC.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
333 4 -19.13347922648178 -19.075994 0.01437130662044428 8.314624177675317e-15 0 1.8738209678203824e-15
|
||||
334 4 -35.26070620544507 -34.873619 0.0967718013612675 1.5636865153895019e-15 0 3.548955111269218e-16
|
||||
335 4 -43.9336645235883 -43.950003 0.004084619102926013 2.4611691552831564e-15 0 5.942873508117211e-16
|
||||
336 4 -41.03690481438184 -40.991909 0.01124895359546052 2.0803295416462566e-15 0 5.106230831682564e-16
|
||||
337 4 -43.42242783082029 -43.453929 0.007875292294928116 2.1039343473283126e-14 0 6.045274709242573e-15
|
||||
338 4 -42.673807806401655 -42.686077 0.0030672983995856384 1.4257222125753e-15 0 2.887953186777222e-16
|
||||
339 4 -33.588538115171175 -33.224653 0.09097127879279299 5.011789951704789e-16 0 1.244664094013359e-16
|
||||
340 4 -27.011636582825226 -26.862709 0.037231895706306695 5.2215826462021485e-15 0 1.2476579544656272e-15
|
||||
341 4 -25.590091470642044 -25.519883 0.017552117660510902 1.3486535118674975e-15 0 3.064678140892359e-16
|
||||
342 4 3.441881799527629 3.463071 0.005297300118092707 1.675290079377285e-14 0 4.0872185735722766e-15
|
||||
343 4 -31.907218210050313 -31.59595 0.07781705251257875 1.078910146729252e-15 0 2.5543803183758484e-16
|
||||
344 4 -45.060262553016756 -45.100466 0.01005086174581038 2.385914465465237e-15 0 5.153997707732125e-16
|
||||
345 4 -46.03951745180392 -46.052258 0.003185137049021236 1.778104255929527e-15 0 4.331026278355428e-16
|
||||
346 4 -30.24296845058077 -30.001189 0.06044486264519211 1.7311784156790349e-15 0 4.907821834117717e-16
|
||||
347 4 -22.958084043238337 -22.8504 0.02692101080958409 6.687747107694109e-16 0 1.546795099412653e-16
|
||||
348 4 -9.129806463948174 -9.164691 0.008721134012956266 1.2078863277021219e-14 0 3.0802906521761506e-15
|
||||
349 4 -24.217621736603007 -24.150343 0.016819684150751968 7.540521897679723e-16 0 1.997823203166623e-16
|
||||
350 4 -46.44757243347312 -46.426795 0.005194358368280305 1.78948141050212e-15 0 4.3599383362883753e-16
|
||||
351 4 -28.620710204522712 -28.451145 0.042391301130678016 1.973957156812317e-15 0 5.480280581190063e-16
|
||||
352 4 40.315142248836516 40.341566 0.0066059377908711525 4.0917046539699207e-14 0 9.69850127038469e-15
|
||||
353 4 19.512005120813512 19.617912 0.026476719796622028 4.3033123704570524e-14 0 9.884493715102029e-15
|
||||
354 4 -27.0631723155017 -26.954384 0.027197078875424552 1.1917954284402691e-15 0 2.7625471354930653e-16
|
||||
355 4 -46.36817163401886 -46.323696 0.011118908504714753 2.039751567926777e-15 0 5.030698080332741e-16
|
||||
356 4 -45.87280132033431 -45.828947 0.010963580083577895 5.8370163592095245e-15 0 1.6329530320528345e-15
|
||||
357 4 -38.47137850576982 -38.16029 0.07777212644245424 2.0513088599707388e-15 0 4.834096086388703e-16
|
||||
358 4 -33.067647345713915 -32.919741 0.03697658642847834 5.469252725555493e-15 0 1.259409243559162e-15
|
||||
359 4 -41.34512954090069 -41.272675 0.018113635225173397 4.074985358325618e-15 0 1.123694236618289e-15
|
||||
360 4 -39.95828655371047 -39.753322 0.05124113842761879 1.2793683242236897e-15 0 2.827599905528536e-16
|
||||
361 4 -37.66196898954323 -37.547435 0.028633497385808226 4.7444476966165405e-15 0 1.1100061841906594e-15
|
||||
362 4 -36.8970807010948 -36.52595 0.09278267527369977 5.865828344120991e-16 0 1.5005358067199381e-16
|
||||
363 4 -45.033336417051224 -45.016087 0.004312354262806295 1.1664825514218953e-15 0 2.842055294808669e-16
|
||||
|
||||
@ -165,16 +165,16 @@ void CFITPOD::read_data_file(double *fitting_weights, std::string &file_format,
|
||||
char line[MAXLINE],*ptr;
|
||||
int eof = 0;
|
||||
while (true) {
|
||||
//if (comm->me == 0) {
|
||||
if (comm->me == 0) {
|
||||
ptr = fgets(line,MAXLINE,fpdata);
|
||||
if (ptr == nullptr) {
|
||||
eof = 1;
|
||||
fclose(fpdata);
|
||||
}
|
||||
//}
|
||||
//MPI_Bcast(&eof,1,MPI_INT,0,world);
|
||||
}
|
||||
MPI_Bcast(&eof,1,MPI_INT,0,world);
|
||||
if (eof) break;
|
||||
//MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world);
|
||||
MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world);
|
||||
|
||||
// words = ptrs to all words in line
|
||||
// strip single and double quotes from words
|
||||
@ -202,8 +202,8 @@ void CFITPOD::read_data_file(double *fitting_weights, std::string &file_format,
|
||||
if (keywd == "error_analysis_for_test_data_set") fitting_weights[4] = utils::numeric(FLERR,words[1],false,lmp);
|
||||
if (keywd == "energy_force_calculation_for_training_data_set") fitting_weights[5] = utils::numeric(FLERR,words[1],false,lmp);
|
||||
if (keywd == "energy_force_calculation_for_test_data_set") fitting_weights[6] = utils::numeric(FLERR,words[1],false,lmp);
|
||||
if (keywd == "percentage_training_data_set") fitting_weights[7] = utils::numeric(FLERR,words[1],false,lmp);
|
||||
if (keywd == "percentage_test_data_set") fitting_weights[8] = utils::numeric(FLERR,words[1],false,lmp);
|
||||
if (keywd == "fraction_training_data_set") fitting_weights[7] = utils::numeric(FLERR,words[1],false,lmp);
|
||||
if (keywd == "fraction_test_data_set") fitting_weights[8] = utils::numeric(FLERR,words[1],false,lmp);
|
||||
if (keywd == "randomize_training_data_set") fitting_weights[9] = utils::numeric(FLERR,words[1],false,lmp);
|
||||
if (keywd == "randomize_test_data_set") fitting_weights[10] = utils::numeric(FLERR,words[1],false,lmp);
|
||||
|
||||
@ -221,8 +221,8 @@ void CFITPOD::read_data_file(double *fitting_weights, std::string &file_format,
|
||||
utils::logmesg(lmp, "file extension: {}\n", file_extension);
|
||||
utils::logmesg(lmp, "path to training data set: {}\n", training_path);
|
||||
utils::logmesg(lmp, "path to test data set: {}\n", test_path);
|
||||
utils::logmesg(lmp, "training percentage: {}\n", fitting_weights[7]);
|
||||
utils::logmesg(lmp, "test percentage: {}\n", fitting_weights[8]);
|
||||
utils::logmesg(lmp, "training fraction: {}\n", fitting_weights[7]);
|
||||
utils::logmesg(lmp, "test fraction: {}\n", fitting_weights[8]);
|
||||
utils::logmesg(lmp, "randomize training data set: {}\n", fitting_weights[9]);
|
||||
utils::logmesg(lmp, "randomize test data set: {}\n", fitting_weights[10]);
|
||||
utils::logmesg(lmp, "error analysis for training data set: {}\n", fitting_weights[3]);
|
||||
@ -260,16 +260,16 @@ int CFITPOD::get_number_atom_exyz(std::vector<int>& num_atom, int& num_atom_sum,
|
||||
// loop over all lines of this xyz file and extract number of atoms and number of configs
|
||||
|
||||
while (true) {
|
||||
//if (comm->me == 0) {
|
||||
if (comm->me == 0) {
|
||||
ptr = fgets(line,MAXLINE,fp);
|
||||
if (ptr == nullptr) {
|
||||
eof = 1;
|
||||
fclose(fp);
|
||||
}
|
||||
//}
|
||||
//MPI_Bcast(&eof,1,MPI_INT,0,world);
|
||||
}
|
||||
MPI_Bcast(&eof,1,MPI_INT,0,world);
|
||||
if (eof) break;
|
||||
//MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world);
|
||||
MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world);
|
||||
|
||||
// words = ptrs to all words in line
|
||||
// strip single and double quotes from words
|
||||
@ -335,16 +335,16 @@ void CFITPOD::read_exyz_file(double *lattice, double *stress, double *energy, do
|
||||
// loop over all lines of this xyz file and extract training data
|
||||
|
||||
while (true) {
|
||||
//if (comm->me == 0) {
|
||||
if (comm->me == 0) {
|
||||
ptr = fgets(line,MAXLINE,fp);
|
||||
if (ptr == nullptr) {
|
||||
eof = 1;
|
||||
fclose(fp);
|
||||
}
|
||||
//}
|
||||
//MPI_Bcast(&eof,1,MPI_INT,0,world);
|
||||
}
|
||||
MPI_Bcast(&eof,1,MPI_INT,0,world);
|
||||
if (eof) break;
|
||||
//MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world);
|
||||
MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world);
|
||||
|
||||
// words = ptrs to all words in line
|
||||
// strip single and double quotes from words
|
||||
@ -588,11 +588,11 @@ std::vector<int> CFITPOD::shuffle(int start_in, int end_in, int num_in)
|
||||
return shuffle_vec;
|
||||
}
|
||||
|
||||
std::vector<int> CFITPOD::select(int n, double percentage, int randomize)
|
||||
std::vector<int> CFITPOD::select(int n, double fraction, int randomize)
|
||||
{
|
||||
std::vector<int> selected;
|
||||
|
||||
int m = (int) std::round(n*percentage);
|
||||
int m = (int) std::round(n*fraction);
|
||||
m = MAX(m, 1);
|
||||
|
||||
selected = (randomize==1) ? shuffle(1, n, m) : linspace(1, n, m);
|
||||
@ -602,14 +602,14 @@ std::vector<int> CFITPOD::select(int n, double percentage, int randomize)
|
||||
|
||||
void CFITPOD::select_data(datastruct &newdata, datastruct data)
|
||||
{
|
||||
double percentage = data.percentage;
|
||||
double fraction = data.fraction;
|
||||
int randomize = data.randomize;
|
||||
|
||||
if (comm->me == 0) {
|
||||
if (randomize==1)
|
||||
utils::logmesg(lmp, "Select {} percent of the data set at random using shuffle\n", data.percentage*100);
|
||||
utils::logmesg(lmp, "Select {} fraction of the data set at random using shuffle\n", data.fraction);
|
||||
else
|
||||
utils::logmesg(lmp, "Select {} percent of the data set deterministically using linspace\n", data.percentage*100);
|
||||
utils::logmesg(lmp, "Select {} fraction of the data set deterministically using linspace\n", data.fraction);
|
||||
}
|
||||
|
||||
int nfiles = data.data_files.size(); // number of files
|
||||
@ -621,7 +621,7 @@ void CFITPOD::select_data(datastruct &newdata, datastruct data)
|
||||
|
||||
for (int file = 0; file < nfiles; file++) {
|
||||
int nconfigs = data.num_config[file];
|
||||
selected[file] = select(nconfigs, percentage, randomize);
|
||||
selected[file] = select(nconfigs, fraction, randomize);
|
||||
int ns = (int) selected[file].size(); // number of selected configurations
|
||||
|
||||
newdata.num_config[file] = ns;
|
||||
@ -718,12 +718,12 @@ void CFITPOD::read_data_files(std::string data_file, std::vector<std::string> sp
|
||||
data.test_analysis = (int) data.fitting_weights[4];
|
||||
data.training_calculation = (int) data.fitting_weights[5];
|
||||
data.test_calculation = (int) data.fitting_weights[6];
|
||||
data.percentage = data.fitting_weights[7];
|
||||
data.fraction = data.fitting_weights[7];
|
||||
data.randomize = (int) data.fitting_weights[9];
|
||||
|
||||
data.copydatainfo(traindata);
|
||||
|
||||
if (data.percentage >= 1.0) {
|
||||
if (data.fraction >= 1.0) {
|
||||
if (comm->me == 0)
|
||||
utils::logmesg(lmp, "**************** Begin of Training Data Set ****************\n");
|
||||
if ((int) traindata.data_path.size() > 1)
|
||||
@ -765,7 +765,7 @@ void CFITPOD::read_data_files(std::string data_file, std::vector<std::string> sp
|
||||
testdata.test_analysis = traindata.test_analysis;
|
||||
testdata.training_calculation = traindata.training_calculation;
|
||||
testdata.test_calculation = traindata.test_calculation;
|
||||
testdata.percentage = traindata.fitting_weights[8];
|
||||
testdata.fraction = traindata.fitting_weights[8];
|
||||
testdata.randomize = (int) traindata.fitting_weights[10];
|
||||
if (comm->me == 0)
|
||||
utils::logmesg(lmp, "**************** Begin of Test Data Set ****************\n");
|
||||
@ -1325,7 +1325,7 @@ void CFITPOD::print_analysis(datastruct data, double *outarray, double *errors)
|
||||
std::string filename_analysis = data.training ? "training_analysis.txt" : "test_analysis.txt";
|
||||
|
||||
FILE *fp_errors = fopen(filename_errors.c_str(), "w");
|
||||
FILE *fp_analysis = fopen(filename_errors.c_str(), "w");
|
||||
FILE *fp_analysis = fopen(filename_analysis.c_str(), "w");
|
||||
|
||||
std::string sa = "**************** Begin of Error Analysis for the Training Data Set ****************";
|
||||
std::string sb = "**************** Begin of Error Analysis for the Test Data Set ****************";
|
||||
|
||||
@ -60,7 +60,7 @@ public:
|
||||
int training_calculation = 0;
|
||||
int test_calculation = 0;
|
||||
int randomize = 1;
|
||||
double percentage = 1.0;
|
||||
double fraction = 1.0;
|
||||
|
||||
double fitting_weights[12] = {0.0, 0.0, 0.0, 1, 1, 0, 0, 1, 1, 1, 1, 0};
|
||||
|
||||
@ -74,7 +74,7 @@ public:
|
||||
data.test_analysis = test_analysis;
|
||||
data.training_calculation = training_calculation;
|
||||
data.test_calculation = test_calculation;
|
||||
data.percentage = percentage;
|
||||
data.fraction = fraction;
|
||||
data.randomize = randomize;
|
||||
data.training = training;
|
||||
data.normalizeenergy = normalizeenergy;
|
||||
@ -129,7 +129,7 @@ public:
|
||||
void get_data(datastruct &data, std::vector<std::string> species);
|
||||
std::vector<int> linspace(int start_in, int end_in, int num_in);
|
||||
std::vector<int> shuffle(int start_in, int end_in, int num_in);
|
||||
std::vector<int> select(int n, double percentage, int randomize);
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std::vector<int> select(int n, double fraction, int randomize);
|
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void select_data(datastruct &newdata, datastruct data);
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void read_data_files(std::string data_file, std::vector<std::string> species);
|
||||
int latticecoords(double *y, int *alist, double *x, double *a1, double *a2, double *a3, double rcut, int *pbc, int nx);
|
||||
|
||||
Reference in New Issue
Block a user