polymlp-00072 (Cd-2024-06-06)

Energy distribution

../../../../_images/distribution2360.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred185.png

Equation of state

../../../../_images/polymlp_eos185.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep185.png

Phonon density of states

../../../../_images/polymlp_phonon_dos185.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-246446-[Bi(III)]

-0.73459

-0.73692

icsd-648333-[Pa]

-0.73459

-0.73692

icsd-52412-[Sc]

-0.73454

-0.73764

icsd-162256-[Ga]

-0.73452

-0.73469

icsd-157920-[IrV]

-0.73394

-0.73537

icsd-652876-[hcp-Mg]

-0.73342

-0.73479

icsd-653381-[U]

-0.73338

-0.73529

icsd-189460-[MnP]

-0.73297

-0.73388

icsd-42679-[Sb(mP4)]

-0.73193

-0.73245

icsd-652633-[Sm]

-0.73175

-0.73288

icsd-31170-[C(P63mc)]

-0.73162

-0.73681

icsd-161381-[K(HP)]

-0.73131

-0.73194

icsd-52916-[La]

-0.73128

-0.73194

icsd-97742-[Sb2Te3]

-0.73069

-0.73149

icsd-15535-[O2(hR2)]

-0.73044

-0.73033

icsd-616526-[As]

-0.7304

-0.73088

icsd-653045-[Se(gamma)]

-0.7304

-0.73088

icsd-52501-[Te(mP4)]

-0.73035

-0.7316

icsd-189786-[Si(oS16)]

-0.73021

-0.73011

icsd-248500-[O2(mS4)]

-0.72951

-0.73007

icsd-104296-[Hg(LT)]

-0.72932

-0.72693

icsd-52914-[ccp-Cu]

-0.72891

-0.72739

icsd-236858-[O8]

-0.72888

-0.72868

icsd-639810-[In]

-0.72886

-0.7279

icsd-194468-[I2]

-0.72883

-0.7286

icsd-168172-[I(Immm)]

-0.72882

-0.72806

icsd-108682-[Pr(hP6)]

-0.72836

-0.72525

icsd-248474-[Pu(oF8)]

-0.72389

-0.72376

icsd-43539-[Ga(Cmcm)]

-0.71849

-0.71917

icsd-30606-[Se(beta)]

-0.71723

-0.71962

icsd-109012-[Li(cI16)]

-0.71599

-0.71002

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

-0.71572

-0.71862

icsd-642937-[Mn(cP20)]

-0.71277

-0.70993

icsd-76041-[U(beta)]

-0.71119

-0.71522

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

-0.7108

-0.71073

icsd-108326-[Cr3Si]

-0.71068

-0.70851

icsd-280872-[Ta(tP30)]

-0.70801

-0.70899

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

-0.70794

-0.70902

icsd-165132-[B28]

-0.70277

-0.70271

icsd-165725-[Co(tP28)]

-0.70084

-0.70419

icsd-26482-[N2(cP8)]

-0.70067

-0.70171

icsd-27249-[CO]

-0.70064

-0.70172

icsd-105489-[FeB]

-0.69806

-0.69482

icsd-31829-[Graphite(3R)]

-0.69453

-0.69407

icsd-167204-[Ge(hP8)]

-0.69424

-0.69401

icsd-609832-[P(black)]

-0.69136

-0.69057

icsd-188336-[(Ca8)xCa2]

-0.69134

-0.69058

icsd-187431-[CaHg2]

-0.68819

-0.6908

icsd-2091-[Se3S5]

-0.68517

-0.68777

icsd-109018-[Cs(HP)]

-0.68483

-0.68437

icsd-57192-[Cs(tP8)]

-0.68476

-0.68398

icsd-653797-[Pu(mS34)]

-0.68195

-0.68225

icsd-656457-[Po(hR1)]

-0.68005

-0.68358

icsd-43216-[Sn(tI2)]

-0.68

-0.67841

icsd-76156-[bcc-W]

-0.67995

-0.67837

icsd-56897-[SmNiSb]

-0.67963

-0.68438

icsd-26463-[S12]

-0.67863

-0.68591

icsd-43251-[S8(Fddd)]

-0.6695

-0.66896

icsd-644520-[N2(epsilon)]

-0.6691

-0.66999

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

-0.66634

-0.66564

icsd-37090-[S6]

-0.65781

-0.65344

icsd-189436-[B(tP50)]

-0.65705

-0.65738

icsd-182587-[Nickeline-NiAs]

-0.64771

-0.64738

icsd-653719-[Bi]

-0.63911

-0.63957

icsd-56503-[GaSb]

-0.63894

-0.63965

icsd-236662-[Sn]

-0.63886

-0.63966

icsd-182732-[BN(P1)]

-0.61243

-0.61509

icsd-109027-[Sr(HP)]

-0.61242

-0.61045

icsd-181082-[C(P1)]

-0.61242

-0.61045

icsd-43211-[Po(alpha)]

-0.61242

-0.61045

icsd-28540-[H2]

-0.61241

-0.61343

icsd-162242-[Ca(III)]

-0.61232

-0.61189

icsd-62747-[B(hR12)]

-0.60375

-0.6057

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

-0.56003

-0.55808

icsd-193439-[Graphite(2H)]

-0.51053

-0.51027

icsd-24892-[N2]

-0.50895

-0.50622

icsd-88815-[Graphite(oS16)]

-0.50094

-0.50954

icsd-88820-[Si(HP)]

-0.48339

-0.48405

icsd-245956-[Ge]

-0.48328

-0.48358

icsd-173517-[Ge(HP)]

-0.44118

-0.43617

icsd-245950-[Ge(cF136)]

-0.43772

-0.43908

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

-0.41804

-0.41801

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

-0.40923

-0.40836

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

-0.40215

-0.40205

icsd-185973-[C3N2]

-0.35925

-0.35269

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.6987

4.5094

4.5094

4.5094

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

103.396

5.88

5.88

2.9905

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.3297

3.0515

3.0515

3.1409

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

206.7931

3.047

3.047

25.7201

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.9884

3.054

3.054

11.3883

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

299.4371

6.6901

6.6901

6.6901

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

27.0423

3.0016

3.0016

3.0016

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.6987

4.5094

4.5094

4.5094

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.8128

3.604

3.604

3.604

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.8432

3.0368

3.0368

5.74

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

41.6

47.2

31.0

0.0

0.0

0.0

47.2

41.6

31.0

0.0

0.0

0.0

31.0

31.0

57.8

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

13.3
Elastic constants [Sn]

1

2

3

4

5

6

60.7

23.7

23.2

0.0

0.0

0.0

23.7

60.7

23.2

0.0

0.0

0.0

23.2

23.2

71.2

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 [Bi]

1

2

3

4

5

6

54.7

32.2

35.9

0.0

0.0

0.0

32.2

52.4

32.2

0.0

0.0

0.0

35.9

32.2

54.7

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

9.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

73.1

43.3

33.8

0.0

0.0

0.0

43.3

73.1

33.8

2.2

0.0

0.0

33.8

33.8

34.6

0.0

0.0

0.0

0.0

2.2

0.0

4.6

0.0

0.0

0.0

0.0

0.0

0.0

4.6

0.0

0.0

0.0

0.0

0.0

0.0

14.9
Elastic constants [La]

1

2

3

4

5

6

69.6

42.6

34.7

0.0

0.0

0.0

42.6

69.6

34.7

0.0

0.0

0.0

34.7

34.7

34.7

0.0

0.0

0.0

0.0

0.0

0.0

4.1

0.0

0.0

0.0

0.0

0.0

0.0

4.1

0.0

0.0

0.0

0.0

0.0

0.0

13.5
Elastic constants [diamond]

1

2

3

4

5

6

12.6

16.9

16.9

0.0

0.0

0.0

16.9

12.6

16.9

0.0

0.0

0.0

16.9

16.9

12.6

0.0

0.0

0.0

0.0

0.0

0.0

15.5

0.0

0.0

0.0

0.0

0.0

0.0

15.5

0.0

0.0

0.0

0.0

0.0

0.0

15.5
Elastic constants [sc]

1

2

3

4

5

6

60.4

14.4

14.4

0.0

0.0

0.0

14.4

60.4

14.4

0.0

0.0

0.0

14.4

14.4

60.4

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

57.8

31.0

31.0

0.0

0.0

0.0

31.0

57.8

31.0

0.0

0.0

0.0

31.0

31.0

57.8

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 [bcc]

1

2

3

4

5

6

39.5

52.0

52.0

0.0

0.0

0.0

52.0

39.5

52.0

0.0

0.0

0.0

52.0

52.0

39.5

0.0

0.0

0.0

0.0

0.0

0.0

1.9

0.0

0.0

0.0

0.0

0.0

0.0

1.9

0.0

0.0

0.0

0.0

0.0

0.0

1.9
Elastic constants [hcp]

1

2

3

4

5

6

79.2

44.4

31.8

0.0

0.0

0.0

44.4

79.2

31.8

0.0

0.0

0.0

31.8

31.8

35.0

0.0

0.0

0.0

0.0

0.0

0.0

5.6

0.0

0.0

0.0

0.0

0.0

0.0

5.6

0.0

0.0

0.0

0.0

0.0

0.0

17.3