polymlp-00135 (Mg-2024-06-05)

Energy distribution

../../../../_images/distribution2554.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred379.png

Equation of state

../../../../_images/polymlp_eos379.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep379.png

Phonon density of states

../../../../_images/polymlp_phonon_dos379.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-1.50542

-1.50441

icsd-652876-[hcp-Mg]

-1.50541

-1.50446

icsd-653381-[U]

-1.50535

-1.50437

icsd-31692-[Pu(mP16)]

-1.50533

-1.50444

icsd-652633-[Sm]

-1.50203

-1.50287

icsd-161381-[K(HP)]

-1.49982

-1.49883

icsd-52916-[La]

-1.49978

-1.49877

icsd-639810-[In]

-1.49283

-1.492

icsd-52914-[ccp-Cu]

-1.49282

-1.49216

icsd-104296-[Hg(LT)]

-1.49282

-1.49275

icsd-15535-[O2(hR2)]

-1.49281

-1.49178

icsd-168172-[I(Immm)]

-1.49279

-1.49213

icsd-52501-[Te(mP4)]

-1.49279

-1.49199

icsd-189786-[Si(oS16)]

-1.49275

-1.49194

icsd-108682-[Pr(hP6)]

-1.49271

-1.49292

icsd-248500-[O2(mS4)]

-1.49269

-1.4921

icsd-157920-[IrV]

-1.48245

-1.48405

icsd-246446-[Bi(III)]

-1.47713

-1.47589

icsd-52412-[Sc]

-1.47711

-1.47479

icsd-43216-[Sn(tI2)]

-1.4771

-1.47602

icsd-648333-[Pa]

-1.47709

-1.47601

icsd-105489-[FeB]

-1.47704

-1.47748

icsd-109012-[Li(cI16)]

-1.47696

-1.47763

icsd-245956-[Ge]

-1.47686

-1.47599

icsd-97742-[Sb2Te3]

-1.47678

-1.477

icsd-656457-[Po(hR1)]

-1.47671

-1.47575

icsd-76156-[bcc-W]

-1.47671

-1.47665

icsd-194468-[I2]

-1.47671

-1.47744

icsd-31829-[Graphite(3R)]

-1.4767

-1.47574

icsd-644520-[N2(epsilon)]

-1.47669

-1.47582

icsd-642937-[Mn(cP20)]

-1.47467

-1.47359

icsd-76166-[U(beta)-CrFe]

-1.47232

-1.4725

icsd-280872-[Ta(tP30)]

-1.47222

-1.47243

icsd-76041-[U(beta)]

-1.47219

-1.47238

icsd-182760-[C(C2/m)]

-1.47145

-1.47103

icsd-108326-[Cr3Si]

-1.46106

-1.46102

icsd-43058-[Mn(alpha)-Mn(cI58)]

-1.4589

-1.45955

icsd-248474-[Pu(oF8)]

-1.45802

-1.45777

icsd-30606-[Se(beta)]

-1.45269

-1.45306

icsd-56897-[SmNiSb]

-1.44836

-1.44862

icsd-187431-[CaHg2]

-1.44834

-1.44862

icsd-653797-[Pu(mS34)]

-1.44829

-1.44899

icsd-165725-[Co(tP28)]

-1.43341

-1.43304

icsd-189436-[B(tP50)]

-1.4192

-1.42017

icsd-2091-[Se3S5]

-1.41431

-1.41489

icsd-57192-[Cs(tP8)]

-1.39195

-1.3906

icsd-37090-[S6]

-1.38814

-1.38985

icsd-43539-[Ga(Cmcm)]

-1.38664

-1.38667

icsd-24892-[N2]

-1.38212

-1.3824

icsd-609832-[P(black)]

-1.36644

-1.36633

icsd-43251-[S8(Fddd)]

-1.35511

-1.35595

icsd-189460-[MnP]

-1.31554

-1.31494

icsd-42679-[Sb(mP4)]

-1.30194

-1.30258

icsd-165132-[B28]

-1.29427

-1.29581

icsd-109018-[Cs(HP)]

-1.27994

-1.28076

icsd-109035-[Ca.15Sn.85]

-1.27612

-1.27467

icsd-162242-[Ca(III)]

-1.27611

-1.2749

icsd-162256-[Ga]

-1.24727

-1.24802

icsd-653719-[Bi]

-1.23571

-1.23567

icsd-56503-[GaSb]

-1.2357

-1.23535

icsd-236662-[Sn]

-1.23566

-1.23531

icsd-62747-[B(hR12)]

-1.20106

-1.20064

icsd-188336-[(Ca8)xCa2]

-1.20012

-1.19989

icsd-182587-[Nickeline-NiAs]

-1.18388

-1.184

icsd-109028-[Bi(I4/mcm)]

-1.14807

-1.14641

icsd-26482-[N2(cP8)]

-1.12356

-1.12297

icsd-616526-[As]

-1.12348

-1.12282

icsd-27249-[CO]

-1.12346

-1.12287

icsd-181082-[C(P1)]

-1.12344

-1.12364

icsd-182732-[BN(P1)]

-1.12344

-1.12285

icsd-109027-[Sr(HP)]

-1.12343

-1.12364

icsd-43211-[Po(alpha)]

-1.12343

-1.12363

icsd-28540-[H2]

-1.12343

-1.12425

icsd-653045-[Se(gamma)]

-1.12338

-1.12278

icsd-26463-[S12]

-1.05929

-1.05966

icsd-185973-[C3N2]

-1.05142

-1.04924

icsd-31170-[C(P63mc)]

-0.99642

-0.99672

icsd-193439-[Graphite(2H)]

-0.99642

-0.99672

icsd-88820-[Si(HP)]

-0.89423

-0.89228

icsd-173517-[Ge(HP)]

-0.81896

-0.81699

icsd-30101-[Wurtzite-ZnS(2H)]

-0.73748

-0.73814

icsd-167204-[Ge(hP8)]

-0.73507

-0.73337

icsd-41979-[Diamond-C(cF8)]

-0.73008

-0.72922

icsd-245950-[Ge(cF136)]

-0.72325

-0.7233

icsd-181908-[Si(I4/mmm)]

-0.71879

-0.71938

icsd-88815-[Graphite(oS16)]

-0.66105

-0.66157

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.7519

3.6652

3.6652

3.4057

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

102.5376

5.8168

5.8168

3.0305

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.752

3.6653

3.6653

3.4057

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

206.1224

3.1926

3.1926

23.3516

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.7493

3.1909

3.1909

10.4053

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

322.6017

6.8584

6.8584

6.8584

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

27.4932

3.0182

3.0182

3.0182

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

92.179

4.5173

4.5173

4.5173

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.6634

3.5743

3.5743

3.5743

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.7234

3.1934

3.1934

5.1773

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

30.5

39.4

34.4

0.0

0.0

0.0

39.4

30.5

34.4

0.0

0.0

0.0

34.4

34.4

42.8

0.0

0.0

0.0

0.0

0.0

0.0

31.1

0.0

0.0

0.0

0.0

0.0

0.0

31.1

0.0

0.0

0.0

0.0

0.0

0.0

31.3
Elastic constants [Sn]

1

2

3

4

5

6

62.3

4.2

8.5

0.0

0.0

0.0

4.2

62.3

8.5

0.0

0.0

0.0

8.5

8.5

70.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

66.8

3.3

34.4

0.0

0.0

0.0

3.3

66.8

34.4

0.0

0.0

0.0

34.4

34.4

42.8

0.0

0.0

0.0

0.0

0.0

0.0

30.8

0.0

0.0

0.0

0.0

0.0

0.0

30.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

66.6

23.3

21.2

1.5

0.0

0.0

23.3

66.6

21.2

0.0

0.0

0.0

21.2

21.2

67.6

0.0

0.0

0.0

1.5

0.0

0.0

16.6

0.0

0.0

0.0

0.0

0.0

0.0

16.7

1.5

0.0

0.0

0.0

0.0

1.5

21.7
Elastic constants [La]

1

2

3

4

5

6

65.6

24.1

20.2

0.0

0.0

0.0

24.1

65.6

20.2

0.0

0.0

0.0

20.2

20.2

66.1

0.0

0.0

0.0

0.0

0.0

0.0

15.2

0.0

0.0

0.0

0.0

0.0

0.0

15.2

0.0

0.0

0.0

0.0

0.0

0.0

20.8
Elastic constants [diamond]

1

2

3

4

5

6

3.9

13.9

13.9

0.0

0.0

0.0

13.9

3.9

13.9

0.0

0.0

0.0

13.9

13.9

3.9

0.0

0.0

0.0

0.0

0.0

0.0

9.0

0.0

0.0

0.0

0.0

0.0

0.0

9.0

0.0

0.0

0.0

0.0

0.0

0.0

9.0
Elastic constants [sc]

1

2

3

4

5

6

62.3

3.3

3.3

0.0

0.0

0.0

3.3

62.3

3.3

0.0

0.0

0.0

3.3

3.3

62.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

43.7

31.0

31.0

0.0

0.0

0.0

31.0

43.7

31.0

0.0

0.0

0.0

31.0

31.0

43.7

0.0

0.0

0.0

0.0

0.0

0.0

23.8

0.0

0.0

0.0

0.0

0.0

0.0

23.8

0.0

0.0

0.0

0.0

0.0

0.0

23.8
Elastic constants [bcc]

1

2

3

4

5

6

33.1

37.2

37.2

0.0

0.0

0.0

37.2

33.1

37.2

0.0

0.0

0.0

37.2

37.2

33.1

0.0

0.0

0.0

0.0

0.0

0.0

30.7

0.0

0.0

0.0

0.0

0.0

0.0

30.7

0.0

0.0

0.0

0.0

0.0

0.0

30.7
Elastic constants [hcp]

1

2

3

4

5

6

67.8

21.4

21.3

0.0

0.0

0.0

21.4

67.8

21.3

0.0

0.0

0.0

21.3

21.3

67.2

0.0

0.0

0.0

0.0

0.0

0.0

17.8

0.0

0.0

0.0

0.0

0.0

0.0

17.8

0.0

0.0

0.0

0.0

0.0

0.0

23.2