用神经网络做分子动力模拟 二氟甲烷,二氯甲烷,二溴甲烷并计算键值
2018-02-27 18:37
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分别制作了二氟甲烷,二氯甲烷,二溴甲烷的分子模型并进行模拟
CH2F2
收敛标准
While(Math.abs(N1-H)|| Math.abs(N-I)|| Math.abs(A1-L)|| Math.abs(A-M) )
CH2Cl2
CH2Br2
将这3个模型运算50次得到50组数据并计算平均值
可以看到C-F ,C-Cl, C-Br键的值分别是
0.5350>0.5091>0.5041
这个值与实验数据大小关系符合的很好。
具体数据
CH2F2
收敛标准
While(Math.abs(N1-H)|| Math.abs(N-I)|| Math.abs(A1-L)|| Math.abs(A-M) )
CH2Cl2
CH2Br2
将这3个模型运算50次得到50组数据并计算平均值
* | C-H | C-H | C-X | C-X | 迭代次数 |
F | 0.49282562 | 0.49407512 | 0.53642735 | 0.53509859 | 1448551.22 |
CL | 0.49575027 | 0.49581736 | 0.5100721 | 0.50911328 | 1481333.72 |
Br | 0.49982811 | 0.49992695 | 0.50443659 | 0.50417311 | 3622894.68 |
0.5350>0.5091>0.5041
这个值与实验数据大小关系符合的很好。
具体数据
C-H | C-H | C-F | C-F | 迭代次数 |
0.4956156 | 0.496778155 | 0.502191301 | 0.50350347 | 552267 |
0.49994056 | 0.499907747 | 0.510298584 | 0.50253288 | 1660395 |
0.49531608 | 0.49363745 | 0.505350599 | 0.50393474 | 1151930 |
0.4959274 | 0.496349611 | 0.503033336 | 0.50367227 | 653478 |
0.4997266 | 0.49994023 | 0.512957929 | 0.51951984 | 2095872 |
0.4970018 | 0.496571531 | 0.503715847 | 0.50340544 | 620734 |
0.49994651 | 0.499967139 | 0.507920065 | 0.50079807 | 2297943 |
0.49993905 | 0.499909334 | 0.50216087 | 0.507185 | 1708746 |
0.49991451 | 0.499907724 | 0.501825395 | 0.51395167 | 1422623 |
0.49856451 | 0.497957258 | 0.499365969 | 0.50003319 | 110504 |
0.49995366 | 0.499934403 | 0.502076473 | 0.51078608 | 2162023 |
0.49607092 | 0.495843287 | 0.502867745 | 0.50386037 | 691672 |
0.49986669 | 0.499887376 | 0.509392774 | 0.50310325 | 1192912 |
0.49995636 | 0.499963966 | 0.507029779 | 0.50084524 | 2853864 |
0.47713586 | 0.481094068 | 0.794569989 | 0.7267673 | 67495 |
0.49845768 | 0.495107391 | 0.575148805 | 0.56194193 | 450493 |
0.4983345 | 0.49639301 | 0.504868566 | 0.50443609 | 2803911 |
0.49991302 | 0.499939428 | 0.50866922 | 0.5011865 | 1482326 |
0.49994935 | 0.499955978 | 0.519277796 | 0.52158854 | 2139505 |
0.49650033 | 0.495320939 | 0.502755558 | 0.50395463 | 613892 |
0.49945841 | 0.499937797 | 0.50844624 | 0.51646836 | 1941352 |
0.49677019 | 0.495410647 | 0.505129885 | 0.50517258 | 1720625 |
0.49990094 | 0.49991582 | 0.501845428 | 0.51013922 | 1425679 |
0.49991312 | 0.496914793 | 0.520058109 | 0.52358628 | 1662396 |
0.49995005 | 0.499939782 | 0.507618939 | 0.51366834 | 2418515 |
0.49806046 | 0.447056231 | 0.607071211 | 0.65085022 | 406442 |
0.49989409 | 0.49991474 | 0.511801575 | 0.50226618 | 1343052 |
0.49995635 | 0.499957626 | 0.512335299 | 0.51137629 | 2183734 |
0.49994476 | 0.499924058 | 0.510934863 | 0.50141464 | 2036418 |
0.49991898 | 0.499944523 | 0.50175587 | 0.51562099 | 1482633 |
0.49902567 | 0.495125865 | 0.507072154 | 0.50240327 | 3595107 |
0.49958269 | 0.499567563 | 0.550651919 | 0.55794298 | 825453 |
0.49992911 | 0.499941966 | 0.502378269 | 0.50924852 | 1671762 |
0.49121677 | 0.497099548 | 0.507151118 | 0.50053973 | 2748452 |
0.4961591 | 0.499758379 | 0.502946168 | 0.50360391 | 788970 |
0.49992641 | 0.499946192 | 0.513257667 | 0.51610494 | 2354289 |
0.4972484 | 0.499379901 | 0.494455125 | 0.5032496 | 704302 |
0.49601097 | 0.499924901 | 0.50254922 | 0.50780559 | 1959875 |
0.49988376 | 0.48546348 | 0.537294206 | 0.55351995 | 1273205 |
0.49383596 | 0.497180866 | 0.505219679 | 0.50503686 | 2269315 |
0.49265736 | 0.496753071 | 0.500545959 | 0.5029878 | 505875 |
0.49993736 | 0.499963063 | 0.513262164 | 0.50016394 | 2250846 |
0.4999241 | 0.499919819 | 0.508772646 | 0.50188589 | 1301653 |
0.45073119 | 0.424637835 | 0.933552368 | 0.92585898 | 127504 |
0.28448067 | 0.433275573 | 0.945143102 | 0.93374097 | 187662 |
0.49929632 | 0.499205178 | 0.503180767 | 0.50319385 | 154956 |
0.49993919 | 0.499927601 | 0.528606222 | 0.51379076 | 1796902 |
0.49988686 | 0.496020728 | 0.55439002 | 0.53641172 | 1560698 |
0.49992618 | 0.499933931 | 0.509169698 | 0.50194719 | 1870823 |
0.49988441 | 0.497448404 | 0.539295029 | 0.52792344 | 1126481 |
平均 | ||||
0.49282562 | 0.494075118 | 0.53642735 | 0.53509859 | 1448551.22 |
C-H | C-H | C-Cl | C-Cl | 迭代次数 |
0.49895768 | 0.49407136 | 0.508982281 | 0.50841856 | 1292304 |
0.49705633 | 0.491193864 | 0.505720709 | 0.50519868 | 1061839 |
0.4989249 | 0.498448381 | 0.506552423 | 0.50321412 | 1678789 |
0.49739685 | 0.498482996 | 0.502739848 | 0.50484023 | 1346228 |
0.49755464 | 0.496312069 | 0.503224272 | 0.50519799 | 1555519 |
0.49759762 | 0.498000151 | 0.503348549 | 0.50423071 | 1252081 |
0.49991798 | 0.485800276 | 0.513744132 | 0.50459494 | 956816 |
0.4961783 | 0.496176771 | 0.507637513 | 0.50217853 | 1222815 |
0.49991859 | 0.499938777 | 0.50490258 | 0.51642922 | 1723018 |
0.49868864 | 0.485614368 | 0.508192671 | 0.50873883 | 1273910 |
0.49595596 | 0.492607916 | 0.506552417 | 0.50088754 | 1282072 |
0.4931271 | 0.49983685 | 0.502737655 | 0.50730649 | 1340161 |
0.4993776 | 0.494742705 | 0.508653845 | 0.50639625 | 1137124 |
0.49635656 | 0.493249707 | 0.508265796 | 0.50330664 | 1258610 |
0.49223689 | 0.491672318 | 0.504500346 | 0.50514157 | 886223 |
0.49965726 | 0.498412344 | 0.50746937 | 0.50197269 | 1297770 |
0.49735329 | 0.496197319 | 0.504767415 | 0.50380773 | 994646 |
0.49712533 | 0.491078874 | 0.506541773 | 0.50917436 | 1188807 |
0.49677497 | 0.499713942 | 0.505983624 | 0.50674157 | 1310239 |
0.43732162 | 0.493918361 | 0.724220859 | 0.70102476 | 589575 |
0.4956675 | 0.499876794 | 0.503688368 | 0.50594432 | 1435887 |
0.4981729 | 0.498544253 | 0.504442178 | 0.50360143 | 1096009 |
0.49335692 | 0.497575251 | 0.509278422 | 0.50534704 | 1357734 |
0.49824567 | 0.498209503 | 0.504548601 | 0.50329819 | 2469352 |
0.49747407 | 0.498759746 | 0.502605013 | 0.50483224 | 2001483 |
0.49590498 | 0.495718822 | 0.507105479 | 0.50389065 | 1161932 |
0.49639847 | 0.494701024 | 0.505721841 | 0.50741364 | 1187755 |
0.49547522 | 0.49618619 | 0.505404756 | 0.5044191 | 1216399 |
0.49661626 | 0.495813979 | 0.508752183 | 0.50389884 | 1571206 |
0.49466542 | 0.494716776 | 0.504603372 | 0.50749453 | 1116114 |
0.49208857 | 0.49448578 | 0.509467281 | 0.50388027 | 1265038 |
0.49978168 | 0.492497117 | 0.507299752 | 0.50714971 | 1309944 |
0.49950883 | 0.49426771 | 0.506256002 | 0.50535053 | 1098700 |
0.49605039 | 0.495952012 | 0.506379864 | 0.5065606 | 1090292 |
0.49549647 | 0.4996735 | 0.506210296 | 0.50383623 | 1047560 |
0.49593173 | 0.498102584 | 0.504572231 | 0.50440824 | 810155 |
0.49658749 | 0.496523546 | 0.503055305 | 0.50622684 | 1111766 |
0.49781842 | 0.497746355 | 0.504362714 | 0.50364724 | 683790 |
0.48978919 | 0.499927837 | 0.506523326 | 0.49904815 | 1136924 |
0.4962423 | 0.496296406 | 0.504617022 | 0.50656422 | 1047680 |
0.50477499 | 0.499474467 | 0.500890604 | 0.50086117 | 14218171 |
0.49362497 | 0.494990698 | 0.504604728 | 0.5095086 | 1079530 |
0.49588291 | 0.498197028 | 0.502703201 | 0.50613334 | 1247028 |
0.49808197 | 0.49303657 | 0.507120607 | 0.50699383 | 1220699 |
0.49839846 | 0.497309838 | 0.504609848 | 0.50338738 | 1054708 |
0.499909 | 0.493960627 | 0.506614164 | 0.50445809 | 1113347 |
0.49422917 | 0.492407591 | 0.505963018 | 0.50395349 | 931616 |
0.49774825 | 0.497742938 | 0.505461061 | 0.50419876 | 1411783 |
0.49947369 | 0.497157484 | 0.50408364 | 0.50607999 | 1087387 |
0.49663973 | 0.495546439 | 0.501921799 | 0.50447593 | 838151 |
平均 | ||||
0.49575027 | 0.495817364 | 0.510072095 | 0.50911328 | 1481333.72 |
C-H | C-H | C-Br | C-Br | 迭代次数 |
0.49982754 | 0.499878333 | 0.505043655 | 0.50493307 | 2731453 |
0.49986837 | 0.499827173 | 0.505063232 | 0.50314039 | 3961522 |
0.49988114 | 0.499739011 | 0.505041373 | 0.50277897 | 3502217 |
0.49986608 | 0.49989282 | 0.503109102 | 0.50511254 | 3552587 |
0.49981317 | 0.499900449 | 0.505049705 | 0.50349298 | 3510813 |
0.49985035 | 0.499845825 | 0.503421645 | 0.50504755 | 3153335 |
0.49988415 | 0.499886967 | 0.504928357 | 0.5043876 | 2951338 |
0.49984797 | 0.499820899 | 0.505020126 | 0.50481874 | 2869184 |
0.49986065 | 0.49987067 | 0.505036422 | 0.50282157 | 3930689 |
0.49981193 | 0.49985734 | 0.505036838 | 0.50366121 | 3513587 |
0.49979826 | 0.499740463 | 0.505070796 | 0.50389563 | 3166504 |
0.49978586 | 0.499805319 | 0.503199059 | 0.50505102 | 3421010 |
0.49984983 | 0.499803945 | 0.504022948 | 0.50505509 | 3698081 |
0.49991985 | 0.50503139 | 0.501325086 | 0.50124673 | 13855211 |
0.49985817 | 0.499782169 | 0.502888283 | 0.50501507 | 3738330 |
0.49982099 | 0.499789607 | 0.504250432 | 0.50504003 | 3819803 |
0.49987475 | 0.49991429 | 0.505040469 | 0.50241835 | 5497237 |
0.4997754 | 0.499806236 | 0.505088594 | 0.50325047 | 3363774 |
0.49976033 | 0.499796057 | 0.505032328 | 0.50420774 | 2923504 |
0.49990356 | 0.499812846 | 0.505032986 | 0.50278896 | 4315243 |
0.4997873 | 0.499774743 | 0.505019978 | 0.50333769 | 3320652 |
0.49988043 | 0.499875995 | 0.50505386 | 0.50434004 | 4115719 |
0.49984593 | 0.499871311 | 0.503159805 | 0.50505175 | 4149246 |
0.49982224 | 0.499824243 | 0.505083812 | 0.50360674 | 2988605 |
0.49981632 | 0.499850802 | 0.504126122 | 0.505009 | 3273942 |
0.49981012 | 0.499824295 | 0.504084298 | 0.50501872 | 2644765 |
0.49986461 | 0.499822119 | 0.505080375 | 0.50391568 | 3121260 |
0.49985567 | 0.499769845 | 0.505044637 | 0.50323961 | 3376887 |
0.49986677 | 0.499855453 | 0.503647886 | 0.505054 | 3737794 |
0.49976249 | 0.499727252 | 0.504900439 | 0.50498528 | 2561344 |
0.49980187 | 0.499868344 | 0.505025697 | 0.50305482 | 4271382 |
0.49975628 | 0.499828299 | 0.503743006 | 0.50508019 | 3159681 |
0.49977919 | 0.499786283 | 0.50504356 | 0.50448714 | 2885007 |
0.49974434 | 0.499841274 | 0.505056414 | 0.50392963 | 2929512 |
0.49986388 | 0.499877267 | 0.504613182 | 0.50502881 | 2728700 |
0.49986092 | 0.499776337 | 0.503671855 | 0.50511727 | 3617146 |
0.49968686 | 0.499866582 | 0.505122056 | 0.50258796 | 3420287 |
0.49980749 | 0.499705592 | 0.504128683 | 0.50507461 | 2456644 |
0.49983922 | 0.499880878 | 0.505066182 | 0.50465026 | 3208375 |
0.49985528 | 0.499812063 | 0.50507178 | 0.50444264 | 3380604 |
0.49986269 | 0.499850283 | 0.503858554 | 0.50502256 | 3572475 |
0.49984485 | 0.499714484 | 0.50506952 | 0.50313735 | 3191140 |
0.49976662 | 0.499810896 | 0.505020294 | 0.50457077 | 3071848 |
0.4998103 | 0.499878367 | 0.505055739 | 0.50392536 | 3730006 |
0.49973948 | 0.499787316 | 0.50505441 | 0.50333971 | 3014612 |
0.49983344 | 0.499770227 | 0.503691335 | 0.505061 | 2990660 |
0.49985267 | 0.499817312 | 0.50344855 | 0.50505019 | 3957072 |
0.49987629 | 0.499846256 | 0.503113383 | 0.50502528 | 3896050 |
0.49981926 | 0.499772638 | 0.505006038 | 0.50326149 | 3253161 |
0.49983423 | 0.499859032 | 0.503066752 | 0.50508615 | 3644736 |
平均 | ||||
0.49982811 | 0.499926952 | 0.504436593 | 0.50417311 | 3622894.68 |
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