polymlp-00165 (Cd-2024-06-06)

Energy distribution

../../../../_images/distribution2366.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred191.png

Equation of state

../../../../_images/polymlp_eos191.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep191.png

Phonon density of states

../../../../_images/polymlp_phonon_dos191.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-648333-[Pa]

-0.73506

-0.73692

icsd-246446-[Bi(III)]

-0.73505

-0.73692

icsd-162256-[Ga]

-0.735

-0.73469

icsd-52412-[Sc]

-0.73499

-0.73764

icsd-652876-[hcp-Mg]

-0.7346

-0.73479

icsd-653381-[U]

-0.73456

-0.73529

icsd-157920-[IrV]

-0.73431

-0.73537

icsd-189460-[MnP]

-0.73422

-0.73388

icsd-31170-[C(P63mc)]

-0.73416

-0.73681

icsd-652633-[Sm]

-0.7322

-0.73288

icsd-42679-[Sb(mP4)]

-0.73186

-0.73245

icsd-15535-[O2(hR2)]

-0.73069

-0.73033

icsd-616526-[As]

-0.73068

-0.73088

icsd-653045-[Se(gamma)]

-0.73067

-0.73088

icsd-52501-[Te(mP4)]

-0.73052

-0.7316

icsd-161381-[K(HP)]

-0.73049

-0.73194

icsd-52916-[La]

-0.73041

-0.73194

icsd-97742-[Sb2Te3]

-0.73026

-0.73149

icsd-189786-[Si(oS16)]

-0.72989

-0.73011

icsd-104296-[Hg(LT)]

-0.72978

-0.72693

icsd-52914-[ccp-Cu]

-0.72922

-0.72739

icsd-639810-[In]

-0.72917

-0.7279

icsd-248500-[O2(mS4)]

-0.72917

-0.73007

icsd-236858-[O8]

-0.72914

-0.72868

icsd-194468-[I2]

-0.72913

-0.7286

icsd-168172-[I(Immm)]

-0.72911

-0.72806

icsd-108682-[Pr(hP6)]

-0.72774

-0.72525

icsd-248474-[Pu(oF8)]

-0.723

-0.72376

icsd-30606-[Se(beta)]

-0.71924

-0.71962

icsd-43539-[Ga(Cmcm)]

-0.71734

-0.71917

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

-0.71733

-0.71862

icsd-76041-[U(beta)]

-0.71425

-0.71522

icsd-109012-[Li(cI16)]

-0.71271

-0.71002

icsd-642937-[Mn(cP20)]

-0.71184

-0.70993

icsd-108326-[Cr3Si]

-0.71136

-0.70851

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

-0.70992

-0.71073

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

-0.70759

-0.70902

icsd-280872-[Ta(tP30)]

-0.70757

-0.70899

icsd-165725-[Co(tP28)]

-0.70323

-0.70419

icsd-165132-[B28]

-0.7024

-0.70271

icsd-26482-[N2(cP8)]

-0.70116

-0.70171

icsd-27249-[CO]

-0.70115

-0.70172

icsd-105489-[FeB]

-0.69763

-0.69482

icsd-31829-[Graphite(3R)]

-0.69494

-0.69407

icsd-167204-[Ge(hP8)]

-0.69491

-0.69401

icsd-609832-[P(black)]

-0.69065

-0.69057

icsd-188336-[(Ca8)xCa2]

-0.69064

-0.69058

icsd-187431-[CaHg2]

-0.68951

-0.6908

icsd-2091-[Se3S5]

-0.68714

-0.68777

icsd-57192-[Cs(tP8)]

-0.68574

-0.68398

icsd-26463-[S12]

-0.68546

-0.68591

icsd-109018-[Cs(HP)]

-0.68442

-0.68437

icsd-656457-[Po(hR1)]

-0.68194

-0.68358

icsd-653797-[Pu(mS34)]

-0.68189

-0.68225

icsd-56897-[SmNiSb]

-0.68128

-0.68438

icsd-43216-[Sn(tI2)]

-0.67981

-0.67841

icsd-76156-[bcc-W]

-0.67977

-0.67837

icsd-43251-[S8(Fddd)]

-0.66972

-0.66896

icsd-644520-[N2(epsilon)]

-0.66926

-0.66999

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

-0.66619

-0.66564

icsd-189436-[B(tP50)]

-0.65726

-0.65738

icsd-37090-[S6]

-0.65409

-0.65344

icsd-182587-[Nickeline-NiAs]

-0.64782

-0.64738

icsd-653719-[Bi]

-0.63922

-0.63957

icsd-56503-[GaSb]

-0.6391

-0.63965

icsd-236662-[Sn]

-0.63904

-0.63966

icsd-182732-[BN(P1)]

-0.61236

-0.61509

icsd-109027-[Sr(HP)]

-0.61235

-0.61045

icsd-181082-[C(P1)]

-0.61235

-0.61045

icsd-43211-[Po(alpha)]

-0.61234

-0.61045

icsd-28540-[H2]

-0.61234

-0.61343

icsd-162242-[Ca(III)]

-0.61223

-0.61189

icsd-62747-[B(hR12)]

-0.60488

-0.6057

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

-0.55907

-0.55808

icsd-193439-[Graphite(2H)]

-0.51068

-0.51027

icsd-88815-[Graphite(oS16)]

-0.50983

-0.50954

icsd-24892-[N2]

-0.50797

-0.50622

icsd-88820-[Si(HP)]

-0.48339

-0.48405

icsd-245956-[Ge]

-0.4833

-0.48358

icsd-245950-[Ge(cF136)]

-0.43828

-0.43908

icsd-173517-[Ge(HP)]

-0.43678

-0.43617

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

-0.41896

-0.41801

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

-0.40858

-0.40836

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

-0.40255

-0.40205

icsd-185973-[C3N2]

-0.35242

-0.35269

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

103.7111

5.8853

5.8853

2.9943

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.3664

3.0519

3.0519

3.1448

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

206.8994

3.0422

3.0422

25.8131

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

184.775

3.0391

5.2638

11.5504

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

301.7368

6.7072

6.7072

6.7072

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

27.0347

3.0013

3.0013

3.0013

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.737

4.5101

4.5101

4.5101

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.9819

3.6084

3.6084

3.6084

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.8976

3.0327

3.0327

5.7622

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn]

1

2

3

4

5

6

51.6

20.6

22.6

0.0

0.0

0.0

20.6

51.6

22.6

0.0

0.0

0.0

22.6

22.6

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

49.8

22.9

33.9

0.0

0.0

0.0

22.9

46.5

22.9

0.0

0.0

0.0

33.9

22.9

49.8

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

8.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

67.1

37.7

33.5

0.0

0.0

0.0

37.7

67.1

33.5

4.0

0.0

0.0

33.5

33.5

34.7

0.0

0.0

0.0

0.0

4.0

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

15.5
Elastic constants [La]

1

2

3

4

5

6

65.2

37.6

32.1

0.0

0.0

0.0

37.6

65.1

32.1

0.0

0.0

0.0

32.1

32.1

37.2

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

14.7
Elastic constants [diamond]

1

2

3

4

5

6

10.3

16.7

16.7

0.0

0.0

0.0

16.7

10.3

16.7

0.0

0.0

0.0

16.7

16.7

10.3

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

62.3

15.2

15.2

0.0

0.0

0.0

15.2

62.3

15.2

0.0

0.0

0.0

15.2

15.2

62.3

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 [fcc]

1

2

3

4

5

6

61.7

32.5

32.5

0.0

0.0

0.0

32.5

61.7

32.5

0.0

0.0

0.0

32.5

32.5

61.7

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

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

23.6

44.3

44.3

0.0

0.0

0.0

44.3

23.6

44.3

0.0

0.0

0.0

44.3

44.3

23.6

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 [hcp]

1

2

3

4

5

6

75.5

37.8

34.0

0.0

0.0

0.0

37.8

75.8

34.0

0.0

0.0

0.0

34.0

34.0

40.2

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

6.7

0.0

0.0

0.0

0.0

0.0

0.0

19.5