polymlp-00035 (Cd-2024-06-06)

Energy distribution

../../../../_images/distribution2357.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred182.png

Equation of state

../../../../_images/polymlp_eos182.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep182.png

Phonon density of states

../../../../_images/polymlp_phonon_dos182.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52412-[Sc]

-0.73337

-0.73764

icsd-162256-[Ga]

-0.73334

-0.73469

icsd-246446-[Bi(III)]

-0.73334

-0.73692

icsd-648333-[Pa]

-0.73334

-0.73692

icsd-652876-[hcp-Mg]

-0.73308

-0.73479

icsd-157920-[IrV]

-0.73304

-0.73537

icsd-653381-[U]

-0.73301

-0.73529

icsd-189460-[MnP]

-0.73245

-0.73388

icsd-161381-[K(HP)]

-0.73233

-0.73194

icsd-52916-[La]

-0.7322

-0.73194

icsd-652633-[Sm]

-0.73211

-0.73288

icsd-42679-[Sb(mP4)]

-0.73182

-0.73245

icsd-97742-[Sb2Te3]

-0.73089

-0.73149

icsd-189786-[Si(oS16)]

-0.73041

-0.73011

icsd-31170-[C(P63mc)]

-0.73012

-0.73681

icsd-248500-[O2(mS4)]

-0.72986

-0.73007

icsd-52501-[Te(mP4)]

-0.72984

-0.7316

icsd-15535-[O2(hR2)]

-0.72977

-0.73033

icsd-616526-[As]

-0.72974

-0.73088

icsd-653045-[Se(gamma)]

-0.72974

-0.73088

icsd-108682-[Pr(hP6)]

-0.729

-0.72525

icsd-52914-[ccp-Cu]

-0.72882

-0.72739

icsd-639810-[In]

-0.72881

-0.7279

icsd-236858-[O8]

-0.72881

-0.72868

icsd-168172-[I(Immm)]

-0.7288

-0.72806

icsd-194468-[I2]

-0.72876

-0.7286

icsd-104296-[Hg(LT)]

-0.72833

-0.72693

icsd-248474-[Pu(oF8)]

-0.72226

-0.72376

icsd-43539-[Ga(Cmcm)]

-0.71784

-0.71917

icsd-30606-[Se(beta)]

-0.71749

-0.71962

icsd-109012-[Li(cI16)]

-0.71505

-0.71002

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

-0.71489

-0.71862

icsd-76041-[U(beta)]

-0.71338

-0.71522

icsd-642937-[Mn(cP20)]

-0.71222

-0.70993

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

-0.71068

-0.71073

icsd-108326-[Cr3Si]

-0.71046

-0.70851

icsd-280872-[Ta(tP30)]

-0.70801

-0.70899

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

-0.70797

-0.70902

icsd-165132-[B28]

-0.70233

-0.70271

icsd-165725-[Co(tP28)]

-0.70087

-0.70419

icsd-26482-[N2(cP8)]

-0.70077

-0.70171

icsd-27249-[CO]

-0.70073

-0.70172

icsd-105489-[FeB]

-0.69818

-0.69482

icsd-31829-[Graphite(3R)]

-0.69672

-0.69407

icsd-167204-[Ge(hP8)]

-0.69608

-0.69401

icsd-609832-[P(black)]

-0.69205

-0.69057

icsd-188336-[(Ca8)xCa2]

-0.692

-0.69058

icsd-57192-[Cs(tP8)]

-0.68516

-0.68398

icsd-187431-[CaHg2]

-0.68424

-0.6908

icsd-2091-[Se3S5]

-0.68366

-0.68777

icsd-109018-[Cs(HP)]

-0.68338

-0.68437

icsd-653797-[Pu(mS34)]

-0.68129

-0.68225

icsd-43216-[Sn(tI2)]

-0.68019

-0.67841

icsd-76156-[bcc-W]

-0.68015

-0.67837

icsd-56897-[SmNiSb]

-0.67746

-0.68438

icsd-656457-[Po(hR1)]

-0.67586

-0.68358

icsd-26463-[S12]

-0.67418

-0.68591

icsd-644520-[N2(epsilon)]

-0.66982

-0.66999

icsd-43251-[S8(Fddd)]

-0.66954

-0.66896

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

-0.66701

-0.66564

icsd-37090-[S6]

-0.65853

-0.65344

icsd-189436-[B(tP50)]

-0.6569

-0.65738

icsd-182587-[Nickeline-NiAs]

-0.6476

-0.64738

icsd-653719-[Bi]

-0.63956

-0.63957

icsd-56503-[GaSb]

-0.63946

-0.63965

icsd-236662-[Sn]

-0.6394

-0.63966

icsd-182732-[BN(P1)]

-0.61246

-0.61509

icsd-109027-[Sr(HP)]

-0.61245

-0.61045

icsd-181082-[C(P1)]

-0.61245

-0.61045

icsd-43211-[Po(alpha)]

-0.61245

-0.61045

icsd-28540-[H2]

-0.61245

-0.61343

icsd-162242-[Ca(III)]

-0.61232

-0.61189

icsd-62747-[B(hR12)]

-0.60296

-0.6057

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

-0.5601

-0.55808

icsd-193439-[Graphite(2H)]

-0.51058

-0.51027

icsd-24892-[N2]

-0.50855

-0.50622

icsd-88815-[Graphite(oS16)]

-0.49883

-0.50954

icsd-88820-[Si(HP)]

-0.4835

-0.48405

icsd-245956-[Ge]

-0.4834

-0.48358

icsd-173517-[Ge(HP)]

-0.43906

-0.43617

icsd-245950-[Ge(cF136)]

-0.43736

-0.43908

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

-0.41834

-0.41801

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

-0.40963

-0.40836

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

-0.40224

-0.40205

icsd-185973-[C3N2]

-0.35799

-0.35269

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.9386

3.1907

3.1907

4.5123

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

103.2604

5.8703

5.8703

2.9965

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.4818

3.065

3.065

3.1322

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

208.4388

3.0299

3.0299

26.2169

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

92.7301

3.0298

3.0298

11.6643

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

299.9745

6.6941

6.6941

6.6941

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

27.0337

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

91.8771

4.5123

4.5123

4.5123

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.9801

3.6083

3.6083

3.6083

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.223

3.0304

3.0304

5.8121

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

31.8

39.1

27.5

0.0

0.0

0.0

39.1

31.8

27.5

0.0

0.0

0.0

27.5

27.5

43.4

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

8.0
Elastic constants [Sn]

1

2

3

4

5

6

54.2

18.8

21.5

0.0

0.0

0.0

18.8

54.2

21.5

0.0

0.0

0.0

21.5

21.5

64.9

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

56.9

25.0

33.9

0.0

0.0

0.0

25.0

43.2

25.0

0.0

0.0

0.0

33.9

25.0

56.9

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

11.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

80.9

42.6

34.3

0.0

0.0

0.0

42.6

80.8

34.3

1.3

0.0

0.0

34.3

34.3

40.5

0.0

0.0

0.0

0.0

1.3

0.0

5.0

0.0

0.0

0.0

0.0

0.0

0.0

5.0

0.0

0.0

0.0

0.0

0.0

0.0

18.3
Elastic constants [La]

1

2

3

4

5

6

78.9

42.2

34.2

0.0

0.0

0.0

42.2

78.9

34.2

0.0

0.0

0.0

34.2

34.2

41.6

0.0

0.0

0.0

0.0

0.0

0.0

4.7

0.0

0.0

0.0

0.0

0.0

0.0

4.7

0.0

0.0

0.0

0.0

0.0

0.0

17.6
Elastic constants [diamond]

1

2

3

4

5

6

12.4

17.2

17.2

0.0

0.0

0.0

17.2

12.4

17.2

0.0

0.0

0.0

17.2

17.2

12.4

0.0

0.0

0.0

0.0

0.0

0.0

15.0

0.0

0.0

0.0

0.0

0.0

0.0

15.0

0.0

0.0

0.0

0.0

0.0

0.0

15.0
Elastic constants [sc]

1

2

3

4

5

6

58.9

18.0

18.0

0.0

0.0

0.0

18.0

58.9

18.0

0.0

0.0

0.0

18.0

18.0

58.9

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 [fcc]

1

2

3

4

5

6

43.4

27.5

27.5

0.0

0.0

0.0

27.5

43.4

27.5

0.0

0.0

0.0

27.5

27.5

43.4

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 [bcc]

1

2

3

4

5

6

13.9

42.6

42.6

0.0

0.0

0.0

42.6

13.9

42.6

0.0

0.0

0.0

42.6

42.6

13.9

0.0

0.0

0.0

0.0

0.0

0.0

3.3

0.0

0.0

0.0

0.0

0.0

0.0

3.3

0.0

0.0

0.0

0.0

0.0

0.0

3.3
Elastic constants [hcp]

1

2

3

4

5

6

84.7

43.5

34.4

0.0

0.0

0.0

43.5

84.7

34.4

0.0

0.0

0.0

34.4

34.4

38.6

0.0

0.0

0.0

0.0

0.0

0.0

5.7

0.0

0.0

0.0

0.0

0.0

0.0

5.7

0.0

0.0

0.0

0.0

0.0

0.0

19.7