polymlp-00189-hybrid-0003 (Al-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2228.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred53.png

Equation of state

../../../../_images/polymlp_eos53.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep53.png

Phonon density of states

../../../../_images/polymlp_phonon_dos53.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.42728

-3.42526

icsd-248500-[O2(mS4)]

-3.42726

-3.4271

icsd-236858-[O8]

-3.42725

-3.42763

icsd-194468-[I2]

-3.42725

-3.42527

icsd-42679-[Sb(mP4)]

-3.42722

-3.42525

icsd-168172-[I(Immm)]

-3.42721

-3.42781

icsd-639810-[In]

-3.4272

-3.42781

icsd-52501-[Te(mP4)]

-3.42719

-3.4276

icsd-157920-[IrV]

-3.42718

-3.42781

icsd-189786-[Si(oS16)]

-3.42717

-3.4278

icsd-104296-[Hg(LT)]

-3.42712

-3.42852

icsd-108682-[Pr(hP6)]

-3.42712

-3.42836

icsd-52916-[La]

-3.41465

-3.41463

icsd-161381-[K(HP)]

-3.41465

-3.41466

icsd-652633-[Sm]

-3.40895

-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)]

-3.38588

-3.38532

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

-3.37522

-3.37719

icsd-109012-[Li(cI16)]

-3.37103

-3.36944

icsd-642937-[Mn(cP20)]

-3.3676

-3.36557

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

-3.36234

-3.36407

icsd-280872-[Ta(tP30)]

-3.36232

-3.36402

icsd-76041-[U(beta)]

-3.36203

-3.364

icsd-246446-[Bi(III)]

-3.35445

-3.35409

icsd-648333-[Pa]

-3.35443

-3.35407

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

-3.35438

-3.3545

icsd-653719-[Bi]

-3.35435

-3.35535

icsd-97742-[Sb2Te3]

-3.3543

-3.35493

icsd-52412-[Sc]

-3.35428

-3.35536

icsd-105489-[FeB]

-3.35426

-3.35539

icsd-108326-[Cr3Si]

-3.35036

-3.34838

icsd-43539-[Ga(Cmcm)]

-3.34491

-3.34598

icsd-30606-[Se(beta)]

-3.34368

-3.34326

icsd-43216-[Sn(tI2)]

-3.33305

-3.33288

icsd-165725-[Co(tP28)]

-3.33286

-3.33051

icsd-76156-[bcc-W]

-3.33278

-3.33236

icsd-31829-[Graphite(3R)]

-3.33277

-3.3333

icsd-656457-[Po(hR1)]

-3.33276

-3.33331

icsd-653797-[Pu(mS34)]

-3.33189

-3.33286

icsd-2091-[Se3S5]

-3.32533

-3.32717

icsd-167204-[Ge(hP8)]

-3.32401

-3.32482

icsd-26482-[N2(cP8)]

-3.32312

-3.3217

icsd-27249-[CO]

-3.32311

-3.32169

icsd-24892-[N2]

-3.32202

-3.32197

icsd-165132-[B28]

-3.32198

-3.32632

icsd-187431-[CaHg2]

-3.31475

-3.3143

icsd-56897-[SmNiSb]

-3.31467

-3.31422

icsd-37090-[S6]

-3.31256

-3.31409

icsd-609832-[P(black)]

-3.29997

-3.29886

icsd-28540-[H2]

-3.27628

-3.2766

icsd-57192-[Cs(tP8)]

-3.26706

-3.26584

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

-3.26652

-3.2653

icsd-109018-[Cs(HP)]

-3.25376

-3.25359

icsd-43251-[S8(Fddd)]

-3.24586

-3.25018

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

-3.21041

-3.20945

icsd-162242-[Ca(III)]

-3.21036

-3.21008

icsd-182587-[Nickeline-NiAs]

-3.20454

-3.20499

icsd-31170-[C(P63mc)]

-3.20452

-3.20505

icsd-162256-[Ga]

-3.17025

-3.16972

icsd-88815-[Graphite(oS16)]

-3.17005

-3.17179

icsd-56503-[GaSb]

-3.14973

-3.15027

icsd-236662-[Sn]

-3.14965

-3.15017

icsd-62747-[B(hR12)]

-3.14718

-3.16919

icsd-188336-[(Ca8)xCa2]

-3.14302

-3.14193

icsd-15535-[O2(hR2)]

-3.10648

-3.10874

icsd-653045-[Se(gamma)]

-3.05837

-3.05704

icsd-43211-[Po(alpha)]

-3.05836

-3.05811

icsd-616526-[As]

-3.05836

-3.05701

icsd-181082-[C(P1)]

-3.05835

-3.05812

icsd-109027-[Sr(HP)]

-3.05834

-3.05812

icsd-245956-[Ge]

-3.03635

-3.03782

icsd-644520-[N2(epsilon)]

-3.02072

-3.02057

icsd-26463-[S12]

-2.99921

-3.00145

icsd-182732-[BN(P1)]

-2.92995

-2.93124

icsd-193439-[Graphite(2H)]

-2.9294

-2.92864

icsd-189436-[B(tP50)]

-2.88353

-2.88331

icsd-88820-[Si(HP)]

-2.81728

-2.81843

icsd-173517-[Ge(HP)]

-2.76328

-2.76232

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

-2.68307

-2.68362

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

-2.67769

-2.67603

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

-2.66188

-2.66215

icsd-245950-[Ge(cF136)]

-2.65587

-2.65662

icsd-185973-[C3N2]

-2.54441

-2.53989

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9893

3.4754

3.4754

2.8141

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.685

5.2999

5.2999

2.7301

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9893

3.4754

3.4754

2.8141

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.2366

2.8519

2.8519

21.1877

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.1367

2.8533

2.8533

9.3801

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

220.8479

6.0446

6.0446

6.0446

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1367

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

65.8755

4.0387

4.0387

4.0387

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.8094

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

33.2475

2.8489

2.8489

4.7302

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

40.2

109.4

62.0

0.0

0.0

0.0

109.4

40.2

62.0

0.0

0.0

0.0

62.0

62.0

126.6

0.0

0.0

0.0

0.0

0.0

0.0

28.8

0.0

0.0

0.0

0.0

0.0

0.0

28.8

0.0

0.0

0.0

0.0

0.0

0.0

40.3
Elastic constants [Sn]

1

2

3

4

5

6

117.9

26.9

28.8

0.0

0.0

0.0

26.9

117.9

28.8

0.0

0.0

0.0

28.8

28.8

139.8

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

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

115.0

34.7

62.0

0.0

0.0

0.0

34.7

115.0

62.0

0.0

0.0

0.0

62.0

62.0

126.6

0.0

0.0

0.0

0.0

0.0

0.0

29.0

0.0

0.0

0.0

0.0

0.0

0.0

29.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

122.0

63.4

57.8

3.5

0.0

0.0

63.4

122.0

57.8

0.0

0.0

0.0

57.8

57.8

122.1

0.1

0.0

0.0

3.5

0.0

0.1

18.2

0.0

0.0

0.0

0.0

0.0

0.0

18.2

3.5

0.0

0.0

0.0

0.0

3.5

29.4
Elastic constants [La]

1

2

3

4

5

6

126.3

65.0

56.6

0.0

0.0

0.0

65.0

126.3

56.6

0.0

0.0

0.0

56.6

56.6

117.9

0.0

0.0

0.0

0.0

0.0

0.0

23.1

0.0

0.0

0.0

0.0

0.0

0.0

23.1

0.0

0.0

0.0

0.0

0.0

0.0

30.7
Elastic constants [diamond]

1

2

3

4

5

6

9.8

44.7

44.7

0.0

0.0

0.0

44.7

9.8

44.7

0.0

0.0

0.0

44.7

44.7

9.8

0.0

0.0

0.0

0.0

0.0

0.0

24.8

0.0

0.0

0.0

0.0

0.0

0.0

24.8

0.0

0.0

0.0

0.0

0.0

0.0

24.8
Elastic constants [sc]

1

2

3

4

5

6

143.1

13.8

13.8

0.0

0.0

0.0

13.8

143.1

13.8

0.0

0.0

0.0

13.8

13.8

143.1

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

110.4

65.2

65.2

0.0

0.0

0.0

65.2

110.4

65.2

0.0

0.0

0.0

65.2

65.2

110.4

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

30.4

0.0

0.0

0.0

0.0

0.0

0.0

30.4
Elastic constants [bcc]

1

2

3

4

5

6

47.7

82.7

82.7

0.0

0.0

0.0

82.7

47.7

82.7

0.0

0.0

0.0

82.7

82.7

47.7

0.0

0.0

0.0

0.0

0.0

0.0

45.2

0.0

0.0

0.0

0.0

0.0

0.0

45.2

0.0

0.0

0.0

0.0

0.0

0.0

45.2
Elastic constants [hcp]

1

2

3

4

5

6

117.1

61.9

59.7

0.0

0.0

0.0

61.9

117.1

59.7

0.0

0.0

0.0

59.7

59.7

117.9

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

8.7

0.0

0.0

0.0

0.0

0.0

0.0

27.6