polymlp-00038 (Cd-2024-06-05)

Energy distribution

../../../../_images/distribution2344.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred169.png

Equation of state

../../../../_images/polymlp_eos169.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep169.png

Phonon density of states

../../../../_images/polymlp_phonon_dos169.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-246446-[Bi(III)]

-0.73415

-0.73692

icsd-648333-[Pa]

-0.73415

-0.73692

icsd-52412-[Sc]

-0.73409

-0.73764

icsd-162256-[Ga]

-0.73406

-0.73469

icsd-652876-[hcp-Mg]

-0.73383

-0.73479

icsd-653381-[U]

-0.73378

-0.73529

icsd-157920-[IrV]

-0.73335

-0.73537

icsd-189460-[MnP]

-0.73335

-0.73388

icsd-652633-[Sm]

-0.73213

-0.73288

icsd-161381-[K(HP)]

-0.73171

-0.73194

icsd-52916-[La]

-0.73166

-0.73194

icsd-42679-[Sb(mP4)]

-0.73122

-0.73245

icsd-31170-[C(P63mc)]

-0.73103

-0.73681

icsd-97742-[Sb2Te3]

-0.73049

-0.73149

icsd-15535-[O2(hR2)]

-0.73018

-0.73033

icsd-616526-[As]

-0.73014

-0.73088

icsd-189786-[Si(oS16)]

-0.73013

-0.73011

icsd-653045-[Se(gamma)]

-0.73013

-0.73088

icsd-52501-[Te(mP4)]

-0.73007

-0.7316

icsd-248500-[O2(mS4)]

-0.72953

-0.73007

icsd-52914-[ccp-Cu]

-0.72894

-0.72739

icsd-639810-[In]

-0.72892

-0.7279

icsd-236858-[O8]

-0.7289

-0.72868

icsd-168172-[I(Immm)]

-0.72889

-0.72806

icsd-194468-[I2]

-0.72886

-0.7286

icsd-104296-[Hg(LT)]

-0.72886

-0.72693

icsd-108682-[Pr(hP6)]

-0.72846

-0.72525

icsd-248474-[Pu(oF8)]

-0.72348

-0.72376

icsd-43539-[Ga(Cmcm)]

-0.71768

-0.71917

icsd-30606-[Se(beta)]

-0.715

-0.71962

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

-0.71347

-0.71862

icsd-109012-[Li(cI16)]

-0.71332

-0.71002

icsd-76041-[U(beta)]

-0.71167

-0.71522

icsd-642937-[Mn(cP20)]

-0.71079

-0.70993

icsd-108326-[Cr3Si]

-0.71052

-0.70851

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

-0.71047

-0.71073

icsd-280872-[Ta(tP30)]

-0.70756

-0.70899

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

-0.70751

-0.70902

icsd-165725-[Co(tP28)]

-0.70171

-0.70419

icsd-26482-[N2(cP8)]

-0.70107

-0.70171

icsd-27249-[CO]

-0.70103

-0.70172

icsd-165132-[B28]

-0.70082

-0.70271

icsd-105489-[FeB]

-0.6983

-0.69482

icsd-31829-[Graphite(3R)]

-0.69602

-0.69407

icsd-167204-[Ge(hP8)]

-0.69568

-0.69401

icsd-609832-[P(black)]

-0.6921

-0.69057

icsd-188336-[(Ca8)xCa2]

-0.69208

-0.69058

icsd-187431-[CaHg2]

-0.6864

-0.6908

icsd-57192-[Cs(tP8)]

-0.68464

-0.68398

icsd-109018-[Cs(HP)]

-0.68387

-0.68437

icsd-2091-[Se3S5]

-0.68381

-0.68777

icsd-653797-[Pu(mS34)]

-0.68107

-0.68225

icsd-43216-[Sn(tI2)]

-0.68035

-0.67841

icsd-76156-[bcc-W]

-0.68031

-0.67837

icsd-56897-[SmNiSb]

-0.67907

-0.68438

icsd-656457-[Po(hR1)]

-0.67714

-0.68358

icsd-26463-[S12]

-0.6743

-0.68591

icsd-43251-[S8(Fddd)]

-0.6699

-0.66896

icsd-644520-[N2(epsilon)]

-0.66914

-0.66999

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

-0.66641

-0.66564

icsd-189436-[B(tP50)]

-0.65787

-0.65738

icsd-37090-[S6]

-0.65774

-0.65344

icsd-182587-[Nickeline-NiAs]

-0.64766

-0.64738

icsd-653719-[Bi]

-0.63933

-0.63957

icsd-56503-[GaSb]

-0.63922

-0.63965

icsd-236662-[Sn]

-0.63915

-0.63966

icsd-182732-[BN(P1)]

-0.61246

-0.61509

icsd-28540-[H2]

-0.61244

-0.61343

icsd-109027-[Sr(HP)]

-0.61244

-0.61045

icsd-181082-[C(P1)]

-0.61244

-0.61045

icsd-43211-[Po(alpha)]

-0.61244

-0.61045

icsd-162242-[Ca(III)]

-0.61233

-0.61189

icsd-62747-[B(hR12)]

-0.60308

-0.6057

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

-0.56003

-0.55808

icsd-193439-[Graphite(2H)]

-0.5104

-0.51027

icsd-24892-[N2]

-0.50868

-0.50622

icsd-88815-[Graphite(oS16)]

-0.49912

-0.50954

icsd-88820-[Si(HP)]

-0.48309

-0.48405

icsd-245956-[Ge]

-0.48297

-0.48358

icsd-173517-[Ge(HP)]

-0.43964

-0.43617

icsd-245950-[Ge(cF136)]

-0.43729

-0.43908

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

-0.41793

-0.41801

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

-0.41007

-0.40836

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

-0.40207

-0.40205

icsd-185973-[C3N2]

-0.35827

-0.35269

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.8835

4.5125

4.5125

4.5125

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

103.1875

5.8717

5.8717

2.993

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.4322

3.0603

3.0603

3.1357

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

207.781

3.0426

3.0426

25.9176

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

92.4372

3.0452

3.0452

11.5101

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

299.6713

6.6919

6.6919

6.6919

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

27.0267

3.001

3.001

3.001

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.8836

4.5125

4.5125

4.5125

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.9173

3.6067

3.6067

3.6067

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.0777

3.0385

3.0385

5.763

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

35.3

41.0

26.7

0.0

0.0

0.0

41.0

35.3

26.7

0.0

0.0

0.0

26.7

26.7

49.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

11.4
Elastic constants [Sn]

1

2

3

4

5

6

56.4

21.7

21.6

0.0

0.0

0.0

21.7

56.4

21.6

0.0

0.0

0.0

21.6

21.6

63.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

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

55.4

29.2

33.5

0.0

0.0

0.0

29.2

43.7

29.2

0.0

0.0

0.0

33.5

29.2

55.4

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

11.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

75.5

42.7

34.4

0.0

0.0

0.0

42.7

75.5

34.4

1.9

0.0

0.0

34.4

34.4

36.5

0.0

0.0

0.0

0.0

1.9

0.0

5.2

0.0

0.0

0.0

0.0

0.0

0.0

5.2

0.0

0.0

0.0

0.0

0.0

0.0

15.9
Elastic constants [La]

1

2

3

4

5

6

72.4

42.0

34.9

0.0

0.0

0.0

42.0

72.4

34.9

0.0

0.0

0.0

34.9

34.9

35.3

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

14.8
Elastic constants [diamond]

1

2

3

4

5

6

12.7

16.7

16.7

0.0

0.0

0.0

16.7

12.7

16.7

0.0

0.0

0.0

16.7

16.7

12.7

0.0

0.0

0.0

0.0

0.0

0.0

14.8

0.0

0.0

0.0

0.0

0.0

0.0

14.8

0.0

0.0

0.0

0.0

0.0

0.0

14.8
Elastic constants [sc]

1

2

3

4

5

6

59.1

17.8

17.8

0.0

0.0

0.0

17.8

59.1

17.8

0.0

0.0

0.0

17.8

17.8

59.1

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

49.5

26.7

26.7

0.0

0.0

0.0

26.7

49.5

26.7

0.0

0.0

0.0

26.7

26.7

49.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

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

21.1

45.0

45.0

0.0

0.0

0.0

45.0

21.1

45.0

0.0

0.0

0.0

45.0

45.0

21.1

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

81.3

43.8

33.5

0.0

0.0

0.0

43.8

81.3

33.5

0.0

0.0

0.0

33.5

33.5

36.6

0.0

0.0

0.0

0.0

0.0

0.0

6.2

0.0

0.0

0.0

0.0

0.0

0.0

6.2

0.0

0.0

0.0

0.0

0.0

0.0

18.1