polymlp-00136 (Cd-2024-06-06)

Energy distribution

../../../../_images/distribution2362.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred187.png

Equation of state

../../../../_images/polymlp_eos187.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep187.png

Phonon density of states

../../../../_images/polymlp_phonon_dos187.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-648333-[Pa]

-0.73502

-0.73692

icsd-246446-[Bi(III)]

-0.73502

-0.73692

icsd-162256-[Ga]

-0.73495

-0.73469

icsd-52412-[Sc]

-0.73495

-0.73764

icsd-652876-[hcp-Mg]

-0.73457

-0.73479

icsd-653381-[U]

-0.73453

-0.73529

icsd-157920-[IrV]

-0.73426

-0.73537

icsd-189460-[MnP]

-0.73416

-0.73388

icsd-31170-[C(P63mc)]

-0.73392

-0.73681

icsd-42679-[Sb(mP4)]

-0.73208

-0.73245

icsd-652633-[Sm]

-0.73187

-0.73288

icsd-15535-[O2(hR2)]

-0.73066

-0.73033

icsd-616526-[As]

-0.73064

-0.73088

icsd-653045-[Se(gamma)]

-0.73064

-0.73088

icsd-161381-[K(HP)]

-0.73051

-0.73194

icsd-52501-[Te(mP4)]

-0.7305

-0.7316

icsd-52916-[La]

-0.73045

-0.73194

icsd-97742-[Sb2Te3]

-0.73034

-0.73149

icsd-189786-[Si(oS16)]

-0.72993

-0.73011

icsd-104296-[Hg(LT)]

-0.72977

-0.72693

icsd-52914-[ccp-Cu]

-0.7292

-0.72739

icsd-248500-[O2(mS4)]

-0.72916

-0.73007

icsd-639810-[In]

-0.72915

-0.7279

icsd-194468-[I2]

-0.72912

-0.7286

icsd-236858-[O8]

-0.72912

-0.72868

icsd-168172-[I(Immm)]

-0.7291

-0.72806

icsd-108682-[Pr(hP6)]

-0.72771

-0.72525

icsd-248474-[Pu(oF8)]

-0.7231

-0.72376

icsd-30606-[Se(beta)]

-0.71921

-0.71962

icsd-43539-[Ga(Cmcm)]

-0.71737

-0.71917

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

-0.71684

-0.71862

icsd-76041-[U(beta)]

-0.71444

-0.71522

icsd-109012-[Li(cI16)]

-0.71208

-0.71002

icsd-642937-[Mn(cP20)]

-0.71188

-0.70993

icsd-108326-[Cr3Si]

-0.71135

-0.70851

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

-0.70995

-0.71073

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

-0.70753

-0.70902

icsd-280872-[Ta(tP30)]

-0.70752

-0.70899

icsd-165725-[Co(tP28)]

-0.70304

-0.70419

icsd-165132-[B28]

-0.70231

-0.70271

icsd-26482-[N2(cP8)]

-0.70116

-0.70171

icsd-27249-[CO]

-0.70114

-0.70172

icsd-105489-[FeB]

-0.69767

-0.69482

icsd-31829-[Graphite(3R)]

-0.69502

-0.69407

icsd-167204-[Ge(hP8)]

-0.69456

-0.69401

icsd-609832-[P(black)]

-0.69063

-0.69057

icsd-188336-[(Ca8)xCa2]

-0.69062

-0.69058

icsd-187431-[CaHg2]

-0.68952

-0.6908

icsd-2091-[Se3S5]

-0.68695

-0.68777

icsd-57192-[Cs(tP8)]

-0.68574

-0.68398

icsd-26463-[S12]

-0.68537

-0.68591

icsd-109018-[Cs(HP)]

-0.68446

-0.68437

icsd-653797-[Pu(mS34)]

-0.68206

-0.68225

icsd-656457-[Po(hR1)]

-0.68175

-0.68358

icsd-56897-[SmNiSb]

-0.68163

-0.68438

icsd-43216-[Sn(tI2)]

-0.67978

-0.67841

icsd-76156-[bcc-W]

-0.67974

-0.67837

icsd-43251-[S8(Fddd)]

-0.66972

-0.66896

icsd-644520-[N2(epsilon)]

-0.66929

-0.66999

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

-0.66618

-0.66564

icsd-189436-[B(tP50)]

-0.65725

-0.65738

icsd-37090-[S6]

-0.65452

-0.65344

icsd-182587-[Nickeline-NiAs]

-0.64785

-0.64738

icsd-653719-[Bi]

-0.63927

-0.63957

icsd-56503-[GaSb]

-0.63915

-0.63965

icsd-236662-[Sn]

-0.6391

-0.63966

icsd-182732-[BN(P1)]

-0.61236

-0.61509

icsd-109027-[Sr(HP)]

-0.61234

-0.61045

icsd-181082-[C(P1)]

-0.61234

-0.61045

icsd-43211-[Po(alpha)]

-0.61234

-0.61045

icsd-28540-[H2]

-0.61234

-0.61343

icsd-162242-[Ca(III)]

-0.61222

-0.61189

icsd-62747-[B(hR12)]

-0.60485

-0.6057

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

-0.55908

-0.55808

icsd-193439-[Graphite(2H)]

-0.51073

-0.51027

icsd-88815-[Graphite(oS16)]

-0.5098

-0.50954

icsd-24892-[N2]

-0.50798

-0.50622

icsd-88820-[Si(HP)]

-0.48344

-0.48405

icsd-245956-[Ge]

-0.48333

-0.48358

icsd-245950-[Ge(cF136)]

-0.43828

-0.43908

icsd-173517-[Ge(HP)]

-0.43676

-0.43617

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

-0.41894

-0.41801

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

-0.40852

-0.40836

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

-0.40252

-0.40205

icsd-185973-[C3N2]

-0.35263

-0.35269

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.7044

4.5095

4.5095

4.5095

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

103.7321

5.8854

5.8854

2.9948

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.3533

3.0514

3.0514

3.1441

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

207.4507

3.0345

3.0345

26.0134

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

185.1795

3.0323

5.2521

11.6277

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

301.3282

6.7042

6.7042

6.7042

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

27.0312

3.0012

3.0012

3.0012

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.7044

4.5095

4.5095

4.5095

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.9519

3.6076

3.6076

3.6076

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.9559

3.0292

3.0292

5.7831

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

46.2

48.3

33.4

0.0

0.0

0.0

48.3

46.2

33.4

0.0

0.0

0.0

33.4

33.4

61.1

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

13.9
Elastic constants [Sn]

1

2

3

4

5

6

52.9

19.8

22.3

0.0

0.0

0.0

19.8

52.9

22.3

0.0

0.0

0.0

22.3

22.3

57.0

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

0.0
Elastic constants [Bi]

1

2

3

4

5

6

51.2

24.8

34.2

0.0

0.0

0.0

24.8

46.3

24.8

0.0

0.0

0.0

34.2

24.8

51.1

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

9.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

66.7

36.0

32.7

0.0

0.0

0.0

36.0

67.1

32.7

3.5

0.0

0.0

32.7

32.7

32.1

0.0

0.0

0.0

0.0

3.5

0.0

5.0

0.0

0.0

0.0

0.0

0.0

0.0

5.1

0.0

0.0

0.0

0.0

0.0

0.0

16.6
Elastic constants [La]

1

2

3

4

5

6

64.7

35.6

31.9

0.0

0.0

0.0

35.6

65.1

31.9

0.0

0.0

0.0

31.9

31.9

31.5

0.0

0.0

0.0

0.0

0.0

0.0

3.6

0.0

0.0

0.0

0.0

0.0

0.0

3.6

0.0

0.0

0.0

0.0

0.0

0.0

15.5
Elastic constants [diamond]

1

2

3

4

5

6

10.5

17.4

17.4

0.0

0.0

0.0

17.4

10.5

17.4

0.0

0.0

0.0

17.4

17.4

10.5

0.0

0.0

0.0

0.0

0.0

0.0

15.7

0.0

0.0

0.0

0.0

0.0

0.0

15.7

0.0

0.0

0.0

0.0

0.0

0.0

15.7
Elastic constants [sc]

1

2

3

4

5

6

63.1

15.1

15.1

0.0

0.0

0.0

15.1

63.1

15.1

0.0

0.0

0.0

15.1

15.1

63.1

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

61.1

33.4

33.4

0.0

0.0

0.0

33.4

61.1

33.4

0.0

0.0

0.0

33.4

33.4

61.1

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

25.1

45.4

45.4

0.0

0.0

0.0

45.4

25.1

45.4

0.0

0.0

0.0

45.4

45.4

25.1

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

75.7

36.6

34.1

0.0

0.0

0.0

36.6

75.8

34.1

0.0

0.0

0.0

34.1

34.1

38.4

0.0

0.0

0.0

0.0

0.0

0.0

7.7

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