polymlp-00188 (Al-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2227.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred52.png

Equation of state

../../../../_images/polymlp_eos52.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep52.png

Phonon density of states

../../../../_images/polymlp_phonon_dos52.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.42737

-3.42526

icsd-248500-[O2(mS4)]

-3.42735

-3.4271

icsd-236858-[O8]

-3.42734

-3.42763

icsd-194468-[I2]

-3.42734

-3.42527

icsd-42679-[Sb(mP4)]

-3.42731

-3.42525

icsd-168172-[I(Immm)]

-3.4273

-3.42781

icsd-639810-[In]

-3.42728

-3.42781

icsd-52501-[Te(mP4)]

-3.42727

-3.4276

icsd-157920-[IrV]

-3.42726

-3.42781

icsd-189786-[Si(oS16)]

-3.42725

-3.4278

icsd-108682-[Pr(hP6)]

-3.4272

-3.42836

icsd-104296-[Hg(LT)]

-3.4272

-3.42852

icsd-161381-[K(HP)]

-3.41493

-3.41466

icsd-52916-[La]

-3.41493

-3.41463

icsd-652633-[Sm]

-3.40845

-3.4106

icsd-653381-[U]

-3.39569

-3.39616

icsd-189460-[MnP]

-3.39568

-3.39617

icsd-652876-[hcp-Mg]

-3.39568

-3.39616

icsd-31692-[Pu(mP16)]

-3.39563

-3.3946

icsd-248474-[Pu(oF8)]

-3.38616

-3.38532

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

-3.37522

-3.37719

icsd-109012-[Li(cI16)]

-3.3719

-3.36944

icsd-642937-[Mn(cP20)]

-3.36524

-3.36557

icsd-280872-[Ta(tP30)]

-3.3619

-3.36402

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

-3.3619

-3.36407

icsd-76041-[U(beta)]

-3.36165

-3.364

icsd-246446-[Bi(III)]

-3.35471

-3.35409

icsd-648333-[Pa]

-3.35468

-3.35407

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

-3.35464

-3.3545

icsd-653719-[Bi]

-3.35461

-3.35535

icsd-97742-[Sb2Te3]

-3.35456

-3.35493

icsd-52412-[Sc]

-3.35454

-3.35536

icsd-105489-[FeB]

-3.35452

-3.35539

icsd-108326-[Cr3Si]

-3.34982

-3.34838

icsd-43539-[Ga(Cmcm)]

-3.34509

-3.34598

icsd-30606-[Se(beta)]

-3.34247

-3.34326

icsd-43216-[Sn(tI2)]

-3.33318

-3.33288

icsd-76156-[bcc-W]

-3.33286

-3.33236

icsd-31829-[Graphite(3R)]

-3.33285

-3.3333

icsd-656457-[Po(hR1)]

-3.33284

-3.33331

icsd-165725-[Co(tP28)]

-3.3328

-3.33051

icsd-653797-[Pu(mS34)]

-3.3317

-3.33286

icsd-2091-[Se3S5]

-3.32352

-3.32717

icsd-24892-[N2]

-3.32336

-3.32197

icsd-167204-[Ge(hP8)]

-3.32323

-3.32482

icsd-26482-[N2(cP8)]

-3.32301

-3.3217

icsd-27249-[CO]

-3.323

-3.32169

icsd-165132-[B28]

-3.31892

-3.32632

icsd-187431-[CaHg2]

-3.31475

-3.3143

icsd-56897-[SmNiSb]

-3.31466

-3.31422

icsd-37090-[S6]

-3.31142

-3.31409

icsd-609832-[P(black)]

-3.29976

-3.29886

icsd-28540-[H2]

-3.27465

-3.2766

icsd-57192-[Cs(tP8)]

-3.26714

-3.26584

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

-3.26613

-3.2653

icsd-109018-[Cs(HP)]

-3.25431

-3.25359

icsd-43251-[S8(Fddd)]

-3.2415

-3.25018

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

-3.21014

-3.20945

icsd-162242-[Ca(III)]

-3.21009

-3.21008

icsd-182587-[Nickeline-NiAs]

-3.2045

-3.20499

icsd-31170-[C(P63mc)]

-3.20449

-3.20505

icsd-162256-[Ga]

-3.17023

-3.16972

icsd-88815-[Graphite(oS16)]

-3.16857

-3.17179

icsd-56503-[GaSb]

-3.14983

-3.15027

icsd-236662-[Sn]

-3.14975

-3.15017

icsd-188336-[(Ca8)xCa2]

-3.14363

-3.14193

icsd-62747-[B(hR12)]

-3.12256

-3.16919

icsd-15535-[O2(hR2)]

-3.10244

-3.10874

icsd-653045-[Se(gamma)]

-3.05829

-3.05704

icsd-616526-[As]

-3.05829

-3.05701

icsd-43211-[Po(alpha)]

-3.05829

-3.05811

icsd-181082-[C(P1)]

-3.05828

-3.05812

icsd-109027-[Sr(HP)]

-3.05827

-3.05812

icsd-245956-[Ge]

-3.037

-3.03782

icsd-644520-[N2(epsilon)]

-3.02054

-3.02057

icsd-26463-[S12]

-2.99309

-3.00145

icsd-182732-[BN(P1)]

-2.93038

-2.93124

icsd-193439-[Graphite(2H)]

-2.92938

-2.92864

icsd-189436-[B(tP50)]

-2.88414

-2.88331

icsd-88820-[Si(HP)]

-2.81774

-2.81843

icsd-173517-[Ge(HP)]

-2.76529

-2.76232

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

-2.68343

-2.68362

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

-2.6782

-2.67603

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

-2.6619

-2.66215

icsd-245950-[Ge(cF136)]

-2.65589

-2.65662

icsd-185973-[C3N2]

-2.54659

-2.53989

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9887

3.475

3.475

2.8147

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.6605

5.2979

5.2979

2.7313

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9887

3.475

3.475

2.8147

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.1083

2.852

2.852

21.1679

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.1757

2.854

2.854

9.3813

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

221.0097

6.046

6.046

6.046

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1315

2.7204

2.7204

2.7204

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.8698

4.0386

4.0386

4.0386

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.8148

3.2337

3.2337

3.2337

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.2412

2.8487

2.8487

4.7298

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

36.9

102.8

58.3

0.0

0.0

0.0

102.8

36.9

58.3

0.0

0.0

0.0

58.3

58.3

115.3

0.0

0.0

0.0

0.0

0.0

0.0

28.2

0.0

0.0

0.0

0.0

0.0

0.0

28.2

0.0

0.0

0.0

0.0

0.0

0.0

40.3
Elastic constants [Sn]

1

2

3

4

5

6

120.8

28.5

32.7

0.0

0.0

0.0

28.5

120.8

32.7

0.0

0.0

0.0

32.7

32.7

124.8

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

110.0

29.7

58.3

0.0

0.0

0.0

29.7

110.0

58.3

0.0

0.0

0.0

58.3

58.3

115.3

0.0

0.0

0.0

0.0

0.0

0.0

28.2

0.0

0.0

0.0

0.0

0.0

0.0

28.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

117.0

59.7

53.3

3.6

0.0

0.0

59.7

117.0

53.3

0.0

0.0

0.0

53.3

53.3

116.8

0.0

0.0

0.0

3.6

0.0

0.0

18.4

0.0

0.0

0.0

0.0

0.0

0.0

18.4

3.7

0.0

0.0

0.0

0.0

3.7

28.8
Elastic constants [La]

1

2

3

4

5

6

121.1

59.4

53.0

0.0

0.0

0.0

59.4

121.1

53.0

0.0

0.0

0.0

53.0

53.0

118.6

0.0

0.0

0.0

0.0

0.0

0.0

24.0

0.0

0.0

0.0

0.0

0.0

0.0

24.0

0.0

0.0

0.0

0.0

0.0

0.0

30.9
Elastic constants [diamond]

1

2

3

4

5

6

17.8

37.3

37.3

0.0

0.0

0.0

37.3

17.8

37.3

0.0

0.0

0.0

37.3

37.3

17.8

0.0

0.0

0.0

0.0

0.0

0.0

23.0

0.0

0.0

0.0

0.0

0.0

0.0

23.0

0.0

0.0

0.0

0.0

0.0

0.0

23.0
Elastic constants [sc]

1

2

3

4

5

6

133.9

16.0

16.0

0.0

0.0

0.0

16.0

133.9

16.0

0.0

0.0

0.0

16.0

16.0

133.9

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

112.8

63.3

63.3

0.0

0.0

0.0

63.3

112.8

63.3

0.0

0.0

0.0

63.3

63.3

112.8

0.0

0.0

0.0

0.0

0.0

0.0

33.4

0.0

0.0

0.0

0.0

0.0

0.0

33.4

0.0

0.0

0.0

0.0

0.0

0.0

33.4
Elastic constants [bcc]

1

2

3

4

5

6

43.8

83.8

83.8

0.0

0.0

0.0

83.8

43.8

83.8

0.0

0.0

0.0

83.8

83.8

43.8

0.0

0.0

0.0

0.0

0.0

0.0

45.5

0.0

0.0

0.0

0.0

0.0

0.0

45.5

0.0

0.0

0.0

0.0

0.0

0.0

45.5
Elastic constants [hcp]

1

2

3

4

5

6

110.4

59.6

53.7

0.0

0.0

0.0

59.6

110.4

53.7

0.0

0.0

0.0

53.7

53.7

111.5

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

25.5