polymlp-00137-hybrid-0010 (Al-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2219.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred44.png

Equation of state

../../../../_images/polymlp_eos44.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep44.png

Phonon density of states

../../../../_images/polymlp_phonon_dos44.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]

-3.42726

-3.42763

icsd-194468-[I2]

-3.42726

-3.42527

icsd-42679-[Sb(mP4)]

-3.42723

-3.42525

icsd-168172-[I(Immm)]

-3.42722

-3.42781

icsd-639810-[In]

-3.42721

-3.42781

icsd-52501-[Te(mP4)]

-3.4272

-3.4276

icsd-157920-[IrV]

-3.42719

-3.42781

icsd-189786-[Si(oS16)]

-3.42718

-3.4278

icsd-104296-[Hg(LT)]

-3.42713

-3.42852

icsd-108682-[Pr(hP6)]

-3.42713

-3.42836

icsd-52916-[La]

-3.41461

-3.41463

icsd-161381-[K(HP)]

-3.41461

-3.41466

icsd-652633-[Sm]

-3.40901

-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)]

-3.3854

-3.38532

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

-3.37523

-3.37719

icsd-109012-[Li(cI16)]

-3.37068

-3.36944

icsd-642937-[Mn(cP20)]

-3.36585

-3.36557

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

-3.36257

-3.36407

icsd-280872-[Ta(tP30)]

-3.36253

-3.36402

icsd-76041-[U(beta)]

-3.36235

-3.364

icsd-246446-[Bi(III)]

-3.35448

-3.35409

icsd-648333-[Pa]

-3.35447

-3.35407

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

-3.35442

-3.3545

icsd-653719-[Bi]

-3.3544

-3.35535

icsd-97742-[Sb2Te3]

-3.35435

-3.35493

icsd-52412-[Sc]

-3.35434

-3.35536

icsd-105489-[FeB]

-3.35433

-3.35539

icsd-108326-[Cr3Si]

-3.35034

-3.34838

icsd-43539-[Ga(Cmcm)]

-3.34458

-3.34598

icsd-30606-[Se(beta)]

-3.34359

-3.34326

icsd-43216-[Sn(tI2)]

-3.33302

-3.33288

icsd-76156-[bcc-W]

-3.33276

-3.33236

icsd-31829-[Graphite(3R)]

-3.33275

-3.3333

icsd-656457-[Po(hR1)]

-3.33274

-3.33331

icsd-653797-[Pu(mS34)]

-3.33224

-3.33286

icsd-165725-[Co(tP28)]

-3.33219

-3.33051

icsd-2091-[Se3S5]

-3.32542

-3.32717

icsd-167204-[Ge(hP8)]

-3.32443

-3.32482

icsd-26482-[N2(cP8)]

-3.32291

-3.3217

icsd-27249-[CO]

-3.3229

-3.32169

icsd-165132-[B28]

-3.32158

-3.32632

icsd-24892-[N2]

-3.32121

-3.32197

icsd-187431-[CaHg2]

-3.31473

-3.3143

icsd-56897-[SmNiSb]

-3.31468

-3.31422

icsd-37090-[S6]

-3.31306

-3.31409

icsd-609832-[P(black)]

-3.29997

-3.29886

icsd-28540-[H2]

-3.27626

-3.2766

icsd-57192-[Cs(tP8)]

-3.26708

-3.26584

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

-3.26656

-3.2653

icsd-109018-[Cs(HP)]

-3.25331

-3.25359

icsd-43251-[S8(Fddd)]

-3.24814

-3.25018

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

-3.21056

-3.20945

icsd-162242-[Ca(III)]

-3.21051

-3.21008

icsd-182587-[Nickeline-NiAs]

-3.20461

-3.20499

icsd-31170-[C(P63mc)]

-3.2046

-3.20505

icsd-88815-[Graphite(oS16)]

-3.17133

-3.17179

icsd-162256-[Ga]

-3.17016

-3.16972

icsd-62747-[B(hR12)]

-3.16738

-3.16919

icsd-56503-[GaSb]

-3.14968

-3.15027

icsd-236662-[Sn]

-3.1496

-3.15017

icsd-188336-[(Ca8)xCa2]

-3.14284

-3.14193

icsd-15535-[O2(hR2)]

-3.10758

-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]

-3.03747

-3.03782

icsd-644520-[N2(epsilon)]

-3.02041

-3.02057

icsd-26463-[S12]

-3.00098

-3.00145

icsd-182732-[BN(P1)]

-2.9302

-2.93124

icsd-193439-[Graphite(2H)]

-2.92938

-2.92864

icsd-189436-[B(tP50)]

-2.88321

-2.88331

icsd-88820-[Si(HP)]

-2.81732

-2.81843

icsd-173517-[Ge(HP)]

-2.76278

-2.76232

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

-2.68316

-2.68362

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

-2.67775

-2.67603

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

-2.66196

-2.66215

icsd-245950-[Ge(cF136)]

-2.65601

-2.65662

icsd-185973-[C3N2]

-2.54024

-2.53989

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9902

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

76.6741

5.3004

5.3004

2.7292

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9902

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

149.3267

2.8522

2.8522

21.1954

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.1167

2.8533

2.8533

9.3776

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

220.8161

6.0443

6.0443

6.0443

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

65.8801

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

33.8106

3.2336

3.2336

3.2336

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.2381

2.8486

2.8486

4.7297

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

38.5

106.1

63.3

0.0

0.0

0.0

106.1

38.5

63.3

0.0

0.0

0.0

63.3

63.3

121.5

0.0

0.0

0.0

0.0

0.0

0.0

29.1

0.0

0.0

0.0

0.0

0.0

0.0

29.1

0.0

0.0

0.0

0.0

0.0

0.0

41.3
Elastic constants [Sn]

1

2

3

4

5

6

127.0

31.0

28.5

0.0

0.0

0.0

31.0

127.0

28.5

0.0

0.0

0.0

28.5

28.5

140.4

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

112.3

32.3

63.3

0.0

0.0

0.0

32.3

112.3

63.3

0.0

0.0

0.0

63.3

63.3

121.5

0.0

0.0

0.0

0.0

0.0

0.0

29.5

0.0

0.0

0.0

0.0

0.0

0.0

29.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

122.8

62.4

55.5

2.3

0.0

0.0

62.4

122.8

55.5

0.0

0.0

0.0

55.5

55.5

120.1

0.1

0.0

0.0

2.3

0.0

0.1

18.5

0.0

0.0

0.0

0.0

0.0

0.0

18.6

2.3

0.0

0.0

0.0

0.0

2.3

30.0
Elastic constants [La]

1

2

3

4

5

6

124.6

63.2

56.0

0.0

0.0

0.0

63.2

124.6

56.0

0.0

0.0

0.0

56.0

56.0

121.9

0.0

0.0

0.0

0.0

0.0

0.0

22.7

0.0

0.0

0.0

0.0

0.0

0.0

22.8

0.0

0.0

0.0

0.0

0.0

0.0

30.6
Elastic constants [diamond]

1

2

3

4

5

6

19.3

46.8

46.8

0.0

0.0

0.0

46.8

19.3

46.8

0.0

0.0

0.0

46.8

46.8

19.3

0.0

0.0

0.0

0.0

0.0

0.0

25.9

0.0

0.0

0.0

0.0

0.0

0.0

25.9

0.0

0.0

0.0

0.0

0.0

0.0

25.9
Elastic constants [sc]

1

2

3

4

5

6

149.9

13.3

13.3

0.0

0.0

0.0

13.3

149.9

13.3

0.0

0.0

0.0

13.3

13.3

149.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

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

109.5

65.6

65.6

0.0

0.0

0.0

65.6

109.5

65.6

0.0

0.0

0.0

65.6

65.6

109.5

0.0

0.0

0.0

0.0

0.0

0.0

30.6

0.0

0.0

0.0

0.0

0.0

0.0

30.6

0.0

0.0

0.0

0.0

0.0

0.0

30.6
Elastic constants [bcc]

1

2

3

4

5

6

52.1

84.5

84.5

0.0

0.0

0.0

84.5

52.1

84.5

0.0

0.0

0.0

84.5

84.5

52.1

0.0

0.0

0.0

0.0

0.0

0.0

42.3

0.0

0.0

0.0

0.0

0.0

0.0

42.3

0.0

0.0

0.0

0.0

0.0

0.0

42.3
Elastic constants [hcp]

1

2

3

4

5

6

116.9

64.7

57.9

0.0

0.0

0.0

64.7

116.9

57.9

0.0

0.0

0.0

57.9

57.9

118.1

0.0

0.0

0.0

0.0

0.0

0.0

9.0

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

25.8