应用化学C4H12Si类四甲基硅结构的神经网络

用神经网络的反向传导原理模拟振动制作一个网络,让这个网络的结构与四甲基硅的结构相同。网络的收敛标准是单键两端的输出函数的差值的绝对值小于δ,

让δ等于0.5到1e-6的34个值。每个δ收敛199次取平均值。网络的输入等于原子序数/30.网络用一种只等值但并不耦合的方法运行,也就是共有17套独立的网络。

收集到的数据

c0si

c0h2

c0h1

c0h0

c1si

c1h5

c1h4

c1h3

c2si

c2h6

c2h7

c2h8

c3si

c3h9

c3h10

c3h11

迭代次数

δ

耗时ms/次

耗时ms/199次

0.835655

0.838679

0.833371

0.832662

0.836242

0.83956

0.838843

0.833851

0.836194

0.839187

0.840844

0.836915

0.839616

0.837143

0.840839

0.839914

1

0.5

0.472362

110

0.841923

0.831103

0.830396

0.830275

0.839066

0.830209

0.825592

0.821593

0.84087

0.821726

0.827559

0.828609

0.842976

0.834711

0.829397

0.828059

1.507538

0.4

0.155779

31

0.86434

0.785728

0.793718

0.79038

0.858981

0.785458

0.787002

0.787494

0.861602

0.78268

0.787461

0.798358

0.858903

0.783886

0.790662

0.787949

14.73869

0.3

0.864322

172

0.876459

0.728286

0.735253

0.726365

0.880864

0.727327

0.726926

0.722291

0.87454

0.728521

0.730179

0.723856

0.881272

0.727568

0.731708

0.731611

35.40704

0.2

1.175879

234

0.895583

0.666444

0.671789

0.675441

0.894947

0.673145

0.672572

0.669025

0.891072

0.66724

0.66924

0.672854

0.894525

0.673381

0.670065

0.67138

67.65327

0.1

1.964824

391

0.902567

0.62086

0.618497

0.619798

0.905183

0.617007

0.623375

0.624577

0.904909

0.623275

0.62474

0.62143

0.906301

0.621181

0.623682

0.62301

166.6482

0.01

5.18593

1032

0.905731

0.613366

0.616569

0.623291

0.905163

0.617539

0.618944

0.619051

0.905055

0.616387

0.620007

0.619287

0.908122

0.616047

0.615409

0.617464

278.1457

0.001

8.095477

1611

0.908588

0.617192

0.616668

0.617116

0.908616

0.617793

0.616786

0.612506

0.906533

0.614031

0.610194

0.616682

0.906619

0.619116

0.622162

0.62095

286.7085

9.00E-04

8.100503

1627

0.909477

0.611791

0.620836

0.620368

0.908485

0.616047

0.615283

0.619479

0.909164

0.618382

0.61417

0.614048

0.908094

0.618118

0.619489

0.622579

294.9095

8.00E-04

8.095477

1626

0.90802

0.61865

0.617141

0.616228

0.908473

0.617303

0.614763

0.618868

0.907738

0.615106

0.616824

0.61991

0.906713

0.616671

0.615832

0.617261

301.3518

7.00E-04

8.165829

1625

0.905475

0.616084

0.619986

0.612752

0.909482

0.618228

0.617263

0.624813

0.906271

0.611089

0.614982

0.617299

0.905287

0.616584

0.61355

0.618221

306.6633

6.00E-04

8.281407

1648

0.904709

0.618546

0.615507

0.619756

0.908246

0.618596

0.617484

0.617053

0.907272

0.621116

0.61598

0.612838

0.909083

0.617553

0.619694

0.616952

314.6231

5.00E-04

8.798995

1751

0.908476

0.621508

0.618154

0.617717

0.907759

0.620372

0.619703

0.618956

0.906719

0.617847

0.616071

0.615885

0.908454

0.615038

0.615025

0.614204

326.7638

4.00E-04

8.643216

1720

0.904096

0.617583

0.618069

0.616114

0.908212

0.611906

0.616378

0.617533

0.908157

0.616504

0.616859

0.618559

0.907807

0.618246

0.617132

0.615607

345.0201

3.00E-04

9.19598

1830

0.906513

0.617191

0.62049

0.614578

0.905335

0.619494

0.617487

0.6178

0.905969

0.620606

0.613865

0.617216

0.903199

0.618624

0.618234

0.620438

363.7085

2.00E-04

9.592965

1909

0.909265

0.614903

0.61878

0.619813

0.90921

0.623267

0.624834

0.618033

0.907001

0.618409

0.620569

0.618886

0.909662

0.614834

0.621997

0.616784

404.1307

1.00E-04

10.76884

2143

0.901721

0.614867

0.620682

0.620847

0.904311

0.617585

0.616485

0.617527

0.904611

0.613601

0.617175

0.612657

0.904233

0.618918

0.614728

0.613725

400.3869

9.00E-05

10.53266

2096

0.90899

0.616149

0.613083

0.618597

0.903005

0.61718

0.619529

0.615484

0.910178

0.622098

0.618343

0.62168

0.90226

0.617338

0.617523

0.613987

405.8543

8.00E-05

10.68844

2127

0.90871

0.622477

0.615412

0.620735

0.903701

0.613465

0.615648

0.616796

0.903442

0.621284

0.623714

0.62084

0.906811

0.620842

0.616345

0.617244

413.3769

7.00E-05

10.92462

2174

0.903574

0.615482

0.618034

0.617704

0.910326

0.615384

0.618286

0.614485

0.903828

0.615298

0.619212

0.616509

0.903699

0.620582

0.616894

0.617331

421.0503

6.00E-05

11.08543

2206

0.907561

0.6169

0.617745

0.612548

0.90554

0.616732

0.619124

0.619146

0.90859

0.614705

0.618308

0.614524

0.902899

0.62004

0.616391

0.621631

437.1407

5.00E-05

11.62814

2314

0.91003

0.617163

0.620628

0.621542

0.902972

0.619588

0.612681

0.618229

0.906647

0.616026

0.619357

0.617082

0.902318

0.620143

0.616883

0.614879

447.7538

4.00E-05

11.78894

2346

0.909872

0.617208

0.615285

0.615381

0.904238

0.616982

0.618801

0.614718

0.904771

0.614818

0.622013

0.61881

0.908097

0.620084

0.623531

0.612679

461.8442

3.00E-05

12.18593

2425

0.907365

0.620364

0.618638

0.613494

0.905378

0.61932

0.614413

0.61729

0.907911

0.618506

0.615483

0.616188

0.906698

0.614113

0.61666

0.617185

476.8894

2.00E-05

12.57286

2502

0.904941

0.616181

0.617318

0.617411

0.911493

0.61697

0.618895

0.617409

0.905297

0.618531

0.619127

0.621738

0.905152

0.618263

0.612085

0.617707

513.1709

1.00E-05

13.51759

2690

0.907969

0.611784

0.619157

0.618516

0.907548

0.616996

0.62313

0.620573

0.907079

0.6157

0.616214

0.624612

0.90551

0.616419

0.618369

0.616148

525.3568

9.00E-06

13.83417

2769

0.906432

0.616523

0.619181

0.62278

0.909265

0.618434

0.614917

0.621058

0.908606

0.616944

0.624366

0.614498

0.908302

0.616486

0.616281

0.614327

539.9598

8.00E-06

14.1407

2814

0.909424

0.619663

0.615489

0.612704

0.907205

0.622941

0.621291

0.6165

0.903183

0.621769

0.617016

0.621189

0.90722

0.615302

0.617545

0.616658

539.7387

7.00E-06

14.69849

2925

0.907794

0.618838

0.621367

0.615282

0.907248

0.619055

0.617457

0.618953

0.909761

0.618293

0.620893

0.618192

0.907978

0.618057

0.617853

0.617021

545.9045

6.00E-06

14.38191

2862

0.907084

0.61792

0.615553

0.61934

0.909927

0.614286

0.622769

0.617058

0.909819

0.611709

0.6183

0.617866

0.908536

0.615493

0.618477

0.615896

558.3015

5.00E-06

14.8593

2957

0.906104

0.619957

0.614801

0.615464

0.907949

0.613981

0.618872

0.623357

0.904703

0.618123

0.618623

0.61463

0.907463

0.612226

0.612233

0.616482

564.3618

4.00E-06

14.85427

2972

0.907488

0.619772

0.619295

0.617351

0.906089

0.612728

0.615757

0.61834

0.903031

0.618863

0.623593

0.614841

0.902676

0.615056

0.616316

0.624118

573.6281

3.00E-06

15.24623

3034

0.909056

0.619789

0.615164

0.61776

0.908731

0.6197

0.61564

0.621011

0.904909

0.616781

0.617903

0.620109

0.907209

0.622057

0.616438

0.620346

611.3317

2.00E-06

16.19095

3222

0.906673

0.616523

0.617877

0.622168

0.909541

0.621985

0.612937

0.616358

0.905091

0.614499

0.616388

0.625131

0.907406

0.62483

0.615968

0.618341

629.3015

1.00E-06

16.9799

3394

                                       

0.907371

0.617498

0.617552

0.617865

0.907036

0.617715

0.617972

0.618017

0.906235

0.617156

0.619295

0.61842

0.906007

0.617952

0.616975

0.616973

498.3938

3.13E-05

13.20418

2630.105

 

统计相对稳定的1e-4到1e-6的区间的数据,

 

C-Si

C-H

C-H

C-H

C0

0.907371

0.617498

0.617552

0.617865

C1

0.907036

0.617715

0.617972

0.618017

C2

0.906235

0.617156

0.619295

0.61842

C3

0.906007

0.617952

0.616975

0.616973

 

0.906662

0.617782

   

可以明显的观察到只有C-Si键和C-H键两种键值,其中C-Si键值约为0.90662,C-H键的键值约为0.617782。这个现象很好的体现了一种结构上的对称性。

 

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转载自blog.csdn.net/georgesale/article/details/101156810