polymlp-00275 (Cd-2024-06-05)

Energy distribution

../../../../_images/distribution2356.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred181.png

Equation of state

../../../../_images/polymlp_eos181.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep181.png

Phonon density of states

../../../../_images/polymlp_phonon_dos181.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-648333-[Pa]

-0.73492

-0.73692

icsd-246446-[Bi(III)]

-0.73491

-0.73692

icsd-162256-[Ga]

-0.73483

-0.73469

icsd-52412-[Sc]

-0.73482

-0.73764

icsd-157920-[IrV]

-0.73481

-0.73537

icsd-652876-[hcp-Mg]

-0.73452

-0.73479

icsd-653381-[U]

-0.73448

-0.73529

icsd-189460-[MnP]

-0.73416

-0.73388

icsd-31170-[C(P63mc)]

-0.73296

-0.73681

icsd-652633-[Sm]

-0.73231

-0.73288

icsd-42679-[Sb(mP4)]

-0.73172

-0.73245

icsd-15535-[O2(hR2)]

-0.73092

-0.73033

icsd-616526-[As]

-0.73092

-0.73088

icsd-653045-[Se(gamma)]

-0.73092

-0.73088

icsd-52501-[Te(mP4)]

-0.73071

-0.7316

icsd-161381-[K(HP)]

-0.73068

-0.73194

icsd-52916-[La]

-0.73061

-0.73194

icsd-97742-[Sb2Te3]

-0.73013

-0.73149

icsd-104296-[Hg(LT)]

-0.72997

-0.72693

icsd-189786-[Si(oS16)]

-0.72973

-0.73011

icsd-52914-[ccp-Cu]

-0.72913

-0.72739

icsd-639810-[In]

-0.72911

-0.7279

icsd-248500-[O2(mS4)]

-0.72909

-0.73007

icsd-236858-[O8]

-0.72906

-0.72868

icsd-168172-[I(Immm)]

-0.72906

-0.72806

icsd-194468-[I2]

-0.72904

-0.7286

icsd-108682-[Pr(hP6)]

-0.72764

-0.72525

icsd-248474-[Pu(oF8)]

-0.72352

-0.72376

icsd-30606-[Se(beta)]

-0.71826

-0.71962

icsd-43539-[Ga(Cmcm)]

-0.71787

-0.71917

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

-0.71657

-0.71862

icsd-76041-[U(beta)]

-0.7138

-0.71522

icsd-109012-[Li(cI16)]

-0.71323

-0.71002

icsd-642937-[Mn(cP20)]

-0.71165

-0.70993

icsd-108326-[Cr3Si]

-0.71119

-0.70851

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

-0.71028

-0.71073

icsd-280872-[Ta(tP30)]

-0.70804

-0.70899

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

-0.708

-0.70902

icsd-165132-[B28]

-0.70259

-0.70271

icsd-165725-[Co(tP28)]

-0.70192

-0.70419

icsd-26482-[N2(cP8)]

-0.70111

-0.70171

icsd-27249-[CO]

-0.70109

-0.70172

icsd-105489-[FeB]

-0.69798

-0.69482

icsd-31829-[Graphite(3R)]

-0.69534

-0.69407

icsd-167204-[Ge(hP8)]

-0.69452

-0.69401

icsd-609832-[P(black)]

-0.69049

-0.69057

icsd-188336-[(Ca8)xCa2]

-0.69047

-0.69058

icsd-187431-[CaHg2]

-0.68902

-0.6908

icsd-2091-[Se3S5]

-0.68596

-0.68777

icsd-57192-[Cs(tP8)]

-0.68513

-0.68398

icsd-109018-[Cs(HP)]

-0.68491

-0.68437

icsd-26463-[S12]

-0.68285

-0.68591

icsd-56897-[SmNiSb]

-0.68246

-0.68438

icsd-653797-[Pu(mS34)]

-0.6824

-0.68225

icsd-656457-[Po(hR1)]

-0.68221

-0.68358

icsd-43216-[Sn(tI2)]

-0.67978

-0.67841

icsd-76156-[bcc-W]

-0.67975

-0.67837

icsd-43251-[S8(Fddd)]

-0.66983

-0.66896

icsd-644520-[N2(epsilon)]

-0.669

-0.66999

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

-0.66614

-0.66564

icsd-189436-[B(tP50)]

-0.65722

-0.65738

icsd-37090-[S6]

-0.65577

-0.65344

icsd-182587-[Nickeline-NiAs]

-0.64765

-0.64738

icsd-653719-[Bi]

-0.6392

-0.63957

icsd-56503-[GaSb]

-0.63909

-0.63965

icsd-236662-[Sn]

-0.63903

-0.63966

icsd-182732-[BN(P1)]

-0.61238

-0.61509

icsd-109027-[Sr(HP)]

-0.61237

-0.61045

icsd-181082-[C(P1)]

-0.61237

-0.61045

icsd-43211-[Po(alpha)]

-0.61236

-0.61045

icsd-28540-[H2]

-0.61236

-0.61343

icsd-162242-[Ca(III)]

-0.61224

-0.61189

icsd-62747-[B(hR12)]

-0.60472

-0.6057

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

-0.55911

-0.55808

icsd-193439-[Graphite(2H)]

-0.51075

-0.51027

icsd-24892-[N2]

-0.50795

-0.50622

icsd-88815-[Graphite(oS16)]

-0.50732

-0.50954

icsd-88820-[Si(HP)]

-0.48275

-0.48405

icsd-245956-[Ge]

-0.48266

-0.48358

icsd-173517-[Ge(HP)]

-0.43979

-0.43617

icsd-245950-[Ge(cF136)]

-0.43828

-0.43908

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

-0.41872

-0.41801

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

-0.40875

-0.40836

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

-0.40232

-0.40205

icsd-185973-[C3N2]

-0.35269

-0.35269

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.8793

4.5124

4.5124

4.5124

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

103.6401

5.8829

5.8829

2.9946

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.3688

3.0537

3.0537

3.1414

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

206.8583

3.0471

3.0471

25.725

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

184.6991

3.0814

5.2379

11.4433

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

302.29

6.7113

6.7113

6.7113

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

27.037

3.0014

3.0014

3.0014

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.8792

4.5124

4.5124

4.5124

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.9661

3.608

3.608

3.608

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.9005

3.0396

3.0396

5.7366

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

43.5

45.9

33.1

0.0

0.0

0.0

45.9

43.5

33.1

0.0

0.0

0.0

33.1

33.1

56.3

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

12.1
Elastic constants [Sn]

1

2

3

4

5

6

55.2

24.4

24.5

0.0

0.0

0.0

24.4

55.2

24.5

0.0

0.0

0.0

24.5

24.5

57.9

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

46.0

27.2

28.6

0.0

0.0

0.0

27.2

52.4

27.2

0.0

0.0

0.0

28.6

27.2

46.0

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

8.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

73.9

41.2

30.5

0.0

0.0

0.0

41.2

73.9

30.5

4.7

0.0

0.0

30.5

30.5

34.2

0.0

0.0

0.0

0.0

4.7

0.0

6.3

0.0

0.0

0.0

0.0

0.0

0.0

6.2

0.0

0.0

0.0

0.0

0.0

0.0

16.8
Elastic constants [La]

1

2

3

4

5

6

63.9

39.8

32.8

0.0

0.0

0.0

39.8

76.9

29.5

0.0

0.0

0.0

32.8

29.5

34.8

0.0

0.0

0.0

0.0

0.0

0.0

6.6

0.0

0.0

0.0

0.0

0.0

0.0

2.3

0.0

0.0

0.0

0.0

0.0

0.0

13.7
Elastic constants [diamond]

1

2

3

4

5

6

10.2

14.3

14.3

0.0

0.0

0.0

14.3

10.2

14.3

0.0

0.0

0.0

14.3

14.3

10.2

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

15.2

0.0

0.0

0.0

0.0

0.0

0.0

15.2
Elastic constants [sc]

1

2

3

4

5

6

64.2

15.4

15.4

0.0

0.0

0.0

15.4

64.2

15.4

0.0

0.0

0.0

15.4

15.4

64.2

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

56.3

33.1

33.1

0.0

0.0

0.0

33.1

56.3

33.1

0.0

0.0

0.0

33.1

33.1

56.3

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 [bcc]

1

2

3

4

5

6

22.2

44.0

44.0

0.0

0.0

0.0

44.0

22.2

44.0

0.0

0.0

0.0

44.0

44.0

22.2

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 [hcp]

1

2

3

4

5

6

79.9

40.6

28.7

0.0

0.0

0.0

40.6

79.9

28.7

0.0

0.0

0.0

28.7

28.7

39.4

0.0

0.0

0.0

0.0

0.0

0.0

8.0

0.0

0.0

0.0

0.0

0.0

0.0

7.8

0.0

0.0

0.0

0.0

0.0

0.0

20.2