polymlp-00192 (Al-2024-06-05)

Energy distribution

../../../../_images/distribution2213.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred38.png

Equation of state

../../../../_images/polymlp_eos38.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep38.png

Phonon density of states

../../../../_images/polymlp_phonon_dos38.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.42729

-3.42526

icsd-248500-[O2(mS4)]

-3.42727

-3.4271

icsd-236858-[O8]

-3.42727

-3.42763

icsd-194468-[I2]

-3.42727

-3.42527

icsd-42679-[Sb(mP4)]

-3.42723

-3.42525

icsd-168172-[I(Immm)]

-3.42723

-3.42781

icsd-639810-[In]

-3.42721

-3.42781

icsd-52501-[Te(mP4)]

-3.42721

-3.4276

icsd-157920-[IrV]

-3.42719

-3.42781

icsd-189786-[Si(oS16)]

-3.42719

-3.4278

icsd-104296-[Hg(LT)]

-3.42713

-3.42852

icsd-108682-[Pr(hP6)]

-3.42713

-3.42836

icsd-52916-[La]

-3.41457

-3.41463

icsd-161381-[K(HP)]

-3.41456

-3.41466

icsd-652633-[Sm]

-3.40907

-3.4106

icsd-653381-[U]

-3.39563

-3.39616

icsd-189460-[MnP]

-3.39562

-3.39617

icsd-652876-[hcp-Mg]

-3.39562

-3.39616

icsd-31692-[Pu(mP16)]

-3.39557

-3.3946

icsd-248474-[Pu(oF8)]

-3.38565

-3.38532

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

-3.37527

-3.37719

icsd-109012-[Li(cI16)]

-3.37092

-3.36944

icsd-642937-[Mn(cP20)]

-3.3665

-3.36557

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

-3.36252

-3.36407

icsd-280872-[Ta(tP30)]

-3.36249

-3.36402

icsd-76041-[U(beta)]

-3.36239

-3.364

icsd-246446-[Bi(III)]

-3.35449

-3.35409

icsd-648333-[Pa]

-3.35447

-3.35407

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

-3.35442

-3.3545

icsd-653719-[Bi]

-3.35439

-3.35535

icsd-97742-[Sb2Te3]

-3.35434

-3.35493

icsd-52412-[Sc]

-3.35432

-3.35536

icsd-105489-[FeB]

-3.35431

-3.35539

icsd-108326-[Cr3Si]

-3.35044

-3.34838

icsd-43539-[Ga(Cmcm)]

-3.34493

-3.34598

icsd-30606-[Se(beta)]

-3.34252

-3.34326

icsd-43216-[Sn(tI2)]

-3.33305

-3.33288

icsd-76156-[bcc-W]

-3.33279

-3.33236

icsd-31829-[Graphite(3R)]

-3.33278

-3.3333

icsd-656457-[Po(hR1)]

-3.33277

-3.33331

icsd-165725-[Co(tP28)]

-3.33228

-3.33051

icsd-653797-[Pu(mS34)]

-3.33166

-3.33286

icsd-2091-[Se3S5]

-3.32667

-3.32717

icsd-167204-[Ge(hP8)]

-3.32443

-3.32482

icsd-165132-[B28]

-3.32428

-3.32632

icsd-26482-[N2(cP8)]

-3.323

-3.3217

icsd-27249-[CO]

-3.32299

-3.32169

icsd-24892-[N2]

-3.32101

-3.32197

icsd-187431-[CaHg2]

-3.31467

-3.3143

icsd-56897-[SmNiSb]

-3.31461

-3.31422

icsd-37090-[S6]

-3.3137

-3.31409

icsd-609832-[P(black)]

-3.30005

-3.29886

icsd-28540-[H2]

-3.27638

-3.2766

icsd-57192-[Cs(tP8)]

-3.2671

-3.26584

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

-3.2665

-3.2653

icsd-109018-[Cs(HP)]

-3.25369

-3.25359

icsd-43251-[S8(Fddd)]

-3.24715

-3.25018

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

-3.21056

-3.20945

icsd-162242-[Ca(III)]

-3.21051

-3.21008

icsd-182587-[Nickeline-NiAs]

-3.20459

-3.20499

icsd-31170-[C(P63mc)]

-3.20457

-3.20505

icsd-88815-[Graphite(oS16)]

-3.17052

-3.17179

icsd-162256-[Ga]

-3.17027

-3.16972

icsd-62747-[B(hR12)]

-3.1516

-3.16919

icsd-56503-[GaSb]

-3.14959

-3.15027

icsd-236662-[Sn]

-3.1495

-3.15017

icsd-188336-[(Ca8)xCa2]

-3.14284

-3.14193

icsd-15535-[O2(hR2)]

-3.10467

-3.10874

icsd-653045-[Se(gamma)]

-3.05841

-3.05704

icsd-43211-[Po(alpha)]

-3.0584

-3.05811

icsd-616526-[As]

-3.0584

-3.05701

icsd-181082-[C(P1)]

-3.05839

-3.05812

icsd-109027-[Sr(HP)]

-3.05838

-3.05812

icsd-245956-[Ge]

-3.03674

-3.03782

icsd-644520-[N2(epsilon)]

-3.02061

-3.02057

icsd-26463-[S12]

-3.00037

-3.00145

icsd-182732-[BN(P1)]

-2.93014

-2.93124

icsd-193439-[Graphite(2H)]

-2.92936

-2.92864

icsd-189436-[B(tP50)]

-2.88329

-2.88331

icsd-88820-[Si(HP)]

-2.81697

-2.81843

icsd-173517-[Ge(HP)]

-2.76209

-2.76232

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

-2.68319

-2.68362

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

-2.67769

-2.67603

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

-2.66192

-2.66215

icsd-245950-[Ge(cF136)]

-2.65589

-2.65662

icsd-185973-[C3N2]

-2.54452

-2.53989

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9907

3.4758

3.4758

2.8136

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.6839

5.3007

5.3007

2.7292

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9907

3.4758

3.4758

2.8136

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.327

2.8518

2.8518

21.2019

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.109

2.8533

2.8533

9.3766

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

220.811

6.0442

6.0442

6.0442

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1373

2.7206

2.7206

2.7206

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.8804

4.0388

4.0388

4.0388

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.8066

3.2335

3.2335

3.2335

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.2425

2.8488

2.8488

4.7297

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

40.2

108.8

62.5

0.0

0.0

0.0

108.8

40.2

62.5

0.0

0.0

0.0

62.5

62.5

128.7

0.0

0.0

0.0

0.0

0.0

0.0

30.2

0.0

0.0

0.0

0.0

0.0

0.0

30.2

0.0

0.0

0.0

0.0

0.0

0.0

40.8
Elastic constants [Sn]

1

2

3

4

5

6

126.0

34.1

30.6

0.0

0.0

0.0

34.1

126.0

30.6

0.0

0.0

0.0

30.6

30.6

141.4

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 [Bi]

1

2

3

4

5

6

115.1

34.0

62.5

0.0

0.0

0.0

34.0

115.1

62.5

0.0

0.0

0.0

62.5

62.5

128.7

0.0

0.0

0.0

0.0

0.0

0.0

30.4

0.0

0.0

0.0

0.0

0.0

0.0

30.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

122.6

62.6

52.7

3.2

0.0

0.0

62.6

122.6

52.7

0.0

0.0

0.0

52.7

52.7

111.5

0.1

0.0

0.0

3.2

0.0

0.1

18.3

0.0

0.0

0.0

0.0

0.0

0.0

18.4

3.1

0.0

0.0

0.0

0.0

3.1

30.0
Elastic constants [La]

1

2

3

4

5

6

124.1

62.7

51.6

0.0

0.0

0.0

62.7

124.1

51.6

0.0

0.0

0.0

51.6

51.6

107.9

0.0

0.0

0.0

0.0

0.0

0.0

23.3

0.0

0.0

0.0

0.0

0.0

0.0

23.3

0.0

0.0

0.0

0.0

0.0

0.0

30.8
Elastic constants [diamond]

1

2

3

4

5

6

12.8

48.2

48.2

0.0

0.0

0.0

48.2

12.8

48.2

0.0

0.0

0.0

48.2

48.2

12.8

0.0

0.0

0.0

0.0

0.0

0.0

25.5

0.0

0.0

0.0

0.0

0.0

0.0

25.5

0.0

0.0

0.0

0.0

0.0

0.0

25.5
Elastic constants [sc]

1

2

3

4

5

6

147.4

12.7

12.7

0.0

0.0

0.0

12.7

147.4

12.7

0.0

0.0

0.0

12.7

12.7

147.4

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

108.0

63.6

63.6

0.0

0.0

0.0

63.6

108.0

63.6

0.0

0.0

0.0

63.6

63.6

108.0

0.0

0.0

0.0

0.0

0.0

0.0

30.8

0.0

0.0

0.0

0.0

0.0

0.0

30.8

0.0

0.0

0.0

0.0

0.0

0.0

30.8
Elastic constants [bcc]

1

2

3

4

5

6

50.9

83.8

83.8

0.0

0.0

0.0

83.8

50.9

83.8

0.0

0.0

0.0

83.8

83.8

50.9

0.0

0.0

0.0

0.0

0.0

0.0

42.7

0.0

0.0

0.0

0.0

0.0

0.0

42.7

0.0

0.0

0.0

0.0

0.0

0.0

42.7
Elastic constants [hcp]

1

2

3

4

5

6

118.9

63.6

58.3

0.0

0.0

0.0

63.6

118.9

58.3

0.0

0.0

0.0

58.3

58.3

112.5

0.0

0.0

0.0

0.0

0.0

0.0

9.1

0.0

0.0

0.0

0.0

0.0

0.0

9.1

0.0

0.0

0.0

0.0

0.0

0.0

27.5