polymlp-00223 (Cd-2024-06-06)

Energy distribution

../../../../_images/distribution2368.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred193.png

Equation of state

../../../../_images/polymlp_eos193.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep193.png

Phonon density of states

../../../../_images/polymlp_phonon_dos193.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-648333-[Pa]

-0.73511

-0.73692

icsd-246446-[Bi(III)]

-0.73511

-0.73692

icsd-162256-[Ga]

-0.73504

-0.73469

icsd-52412-[Sc]

-0.73503

-0.73764

icsd-652876-[hcp-Mg]

-0.73453

-0.73479

icsd-653381-[U]

-0.73449

-0.73529

icsd-157920-[IrV]

-0.73444

-0.73537

icsd-189460-[MnP]

-0.7342

-0.73388

icsd-31170-[C(P63mc)]

-0.7341

-0.73681

icsd-652633-[Sm]

-0.73245

-0.73288

icsd-42679-[Sb(mP4)]

-0.73145

-0.73245

icsd-15535-[O2(hR2)]

-0.73081

-0.73033

icsd-616526-[As]

-0.73079

-0.73088

icsd-653045-[Se(gamma)]

-0.73079

-0.73088

icsd-52501-[Te(mP4)]

-0.73062

-0.7316

icsd-161381-[K(HP)]

-0.73049

-0.73194

icsd-52916-[La]

-0.73039

-0.73194

icsd-97742-[Sb2Te3]

-0.73011

-0.73149

icsd-104296-[Hg(LT)]

-0.72987

-0.72693

icsd-189786-[Si(oS16)]

-0.7298

-0.73011

icsd-248500-[O2(mS4)]

-0.72919

-0.73007

icsd-52914-[ccp-Cu]

-0.72916

-0.72739

icsd-639810-[In]

-0.72911

-0.7279

icsd-236858-[O8]

-0.72909

-0.72868

icsd-194468-[I2]

-0.72908

-0.7286

icsd-168172-[I(Immm)]

-0.72905

-0.72806

icsd-108682-[Pr(hP6)]

-0.72777

-0.72525

icsd-248474-[Pu(oF8)]

-0.72311

-0.72376

icsd-30606-[Se(beta)]

-0.71941

-0.71962

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

-0.71725

-0.71862

icsd-43539-[Ga(Cmcm)]

-0.71718

-0.71917

icsd-76041-[U(beta)]

-0.71431

-0.71522

icsd-109012-[Li(cI16)]

-0.71253

-0.71002

icsd-642937-[Mn(cP20)]

-0.71215

-0.70993

icsd-108326-[Cr3Si]

-0.71137

-0.70851

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

-0.70996

-0.71073

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

-0.70769

-0.70902

icsd-280872-[Ta(tP30)]

-0.70768

-0.70899

icsd-165725-[Co(tP28)]

-0.7031

-0.70419

icsd-165132-[B28]

-0.70221

-0.70271

icsd-26482-[N2(cP8)]

-0.70118

-0.70171

icsd-27249-[CO]

-0.70116

-0.70172

icsd-105489-[FeB]

-0.6976

-0.69482

icsd-31829-[Graphite(3R)]

-0.69496

-0.69407

icsd-167204-[Ge(hP8)]

-0.69422

-0.69401

icsd-609832-[P(black)]

-0.6906

-0.69057

icsd-188336-[(Ca8)xCa2]

-0.69058

-0.69058

icsd-187431-[CaHg2]

-0.68951

-0.6908

icsd-2091-[Se3S5]

-0.68708

-0.68777

icsd-57192-[Cs(tP8)]

-0.68558

-0.68398

icsd-26463-[S12]

-0.68537

-0.68591

icsd-109018-[Cs(HP)]

-0.68433

-0.68437

icsd-653797-[Pu(mS34)]

-0.68225

-0.68225

icsd-656457-[Po(hR1)]

-0.6822

-0.68358

icsd-56897-[SmNiSb]

-0.68163

-0.68438

icsd-43216-[Sn(tI2)]

-0.67982

-0.67841

icsd-76156-[bcc-W]

-0.67978

-0.67837

icsd-43251-[S8(Fddd)]

-0.66967

-0.66896

icsd-644520-[N2(epsilon)]

-0.66922

-0.66999

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

-0.66617

-0.66564

icsd-189436-[B(tP50)]

-0.65722

-0.65738

icsd-37090-[S6]

-0.65505

-0.65344

icsd-182587-[Nickeline-NiAs]

-0.64781

-0.64738

icsd-653719-[Bi]

-0.63929

-0.63957

icsd-56503-[GaSb]

-0.63918

-0.63965

icsd-236662-[Sn]

-0.63912

-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)]

-0.60488

-0.6057

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

-0.55903

-0.55808

icsd-193439-[Graphite(2H)]

-0.51062

-0.51027

icsd-88815-[Graphite(oS16)]

-0.50993

-0.50954

icsd-24892-[N2]

-0.50795

-0.50622

icsd-88820-[Si(HP)]

-0.48346

-0.48405

icsd-245956-[Ge]

-0.48337

-0.48358

icsd-245950-[Ge(cF136)]

-0.43829

-0.43908

icsd-173517-[Ge(HP)]

-0.43642

-0.43617

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

-0.41887

-0.41801

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

-0.40872

-0.40836

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

-0.4026

-0.40205

icsd-185973-[C3N2]

-0.35246

-0.35269

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.7277

4.5099

4.5099

4.5099

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

103.7797

5.8857

5.8857

2.9958

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.3475

3.0509

3.0509

3.1444

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

185.3546

3.0671

5.2269

11.5618

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

302.3832

6.712

6.712

6.712

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

27.0318

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

91.7277

4.5099

4.5099

4.5099

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.9435

3.6074

3.6074

3.6074

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.9088

3.0339

3.0339

5.7594

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

44.8

47.6

31.8

0.0

0.0

0.0

47.6

44.8

31.8

0.0

0.0

0.0

31.8

31.8

60.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

15.0
Elastic constants [Sn]

1

2

3

4

5

6

51.0

18.8

21.5

0.0

0.0

0.0

18.8

51.0

21.5

0.0

0.0

0.0

21.5

21.5

58.3

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 [Bi]

1

2

3

4

5

6

52.2

25.0

34.5

0.0

0.0

0.0

25.0

49.9

25.0

0.0

0.0

0.0

34.5

25.0

52.2

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

9.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [La]

1

2

3

4

5

6

59.1

38.0

31.5

0.0

0.0

0.0

38.0

78.9

29.2

0.0

0.0

0.0

31.5

29.2

40.5

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

0.6

0.0

0.0

0.0

0.0

0.0

0.0

12.3
Elastic constants [diamond]

1

2

3

4

5

6

9.0

15.9

15.9

0.0

0.0

0.0

15.9

9.0

15.9

0.0

0.0

0.0

15.9

15.9

9.0

0.0

0.0

0.0

0.0

0.0

0.0

16.0

0.0

0.0

0.0

0.0

0.0

0.0

16.0

0.0

0.0

0.0

0.0

0.0

0.0

16.0
Elastic constants [sc]

1

2

3

4

5

6

63.0

14.8

14.8

0.0

0.0

0.0

14.8

63.0

14.8

0.0

0.0

0.0

14.8

14.8

63.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

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

60.6

31.8

31.8

0.0

0.0

0.0

31.8

60.6

31.8

0.0

0.0

0.0

31.8

31.8

60.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

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

29.3

45.2

45.2

0.0

0.0

0.0

45.2

29.3

45.2

0.0

0.0

0.0

45.2

45.2

29.3

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 [hcp]

1

2

3

4

5

6

77.7

39.8

31.5

0.0

0.0

0.0

39.8

77.7

31.5

0.0

0.0

0.0

31.5

31.5

38.1

0.0

0.0

0.0

0.0

0.0

0.0

7.3

0.0

0.0

0.0

0.0

0.0

0.0

7.2

0.0

0.0

0.0

0.0

0.0

0.0

19.5