polymlp-00165 (Al-2024-06-05)

Energy distribution

../../../../_images/distribution2207.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred32.png

Equation of state

../../../../_images/polymlp_eos32.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep32.png

Phonon density of states

../../../../_images/polymlp_phonon_dos32.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.42726

-3.42526

icsd-248500-[O2(mS4)]

-3.42724

-3.4271

icsd-236858-[O8]

-3.42724

-3.42763

icsd-194468-[I2]

-3.42724

-3.42527

icsd-42679-[Sb(mP4)]

-3.4272

-3.42525

icsd-168172-[I(Immm)]

-3.4272

-3.42781

icsd-639810-[In]

-3.42718

-3.42781

icsd-52501-[Te(mP4)]

-3.42718

-3.4276

icsd-157920-[IrV]

-3.42716

-3.42781

icsd-189786-[Si(oS16)]

-3.42716

-3.4278

icsd-104296-[Hg(LT)]

-3.42711

-3.42852

icsd-108682-[Pr(hP6)]

-3.42711

-3.42836

icsd-52916-[La]

-3.41465

-3.41463

icsd-161381-[K(HP)]

-3.41465

-3.41466

icsd-652633-[Sm]

-3.40879

-3.4106

icsd-653381-[U]

-3.39565

-3.39616

icsd-189460-[MnP]

-3.39564

-3.39617

icsd-652876-[hcp-Mg]

-3.39564

-3.39616

icsd-31692-[Pu(mP16)]

-3.3956

-3.3946

icsd-248474-[Pu(oF8)]

-3.38576

-3.38532

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

-3.37518

-3.37719

icsd-109012-[Li(cI16)]

-3.3708

-3.36944

icsd-642937-[Mn(cP20)]

-3.36647

-3.36557

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

-3.36264

-3.36407

icsd-280872-[Ta(tP30)]

-3.3626

-3.36402

icsd-76041-[U(beta)]

-3.36243

-3.364

icsd-246446-[Bi(III)]

-3.35446

-3.35409

icsd-648333-[Pa]

-3.35444

-3.35407

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

-3.3544

-3.3545

icsd-653719-[Bi]

-3.35437

-3.35535

icsd-97742-[Sb2Te3]

-3.35433

-3.35493

icsd-52412-[Sc]

-3.35431

-3.35536

icsd-105489-[FeB]

-3.3543

-3.35539

icsd-108326-[Cr3Si]

-3.3504

-3.34838

icsd-43539-[Ga(Cmcm)]

-3.34452

-3.34598

icsd-30606-[Se(beta)]

-3.34337

-3.34326

icsd-43216-[Sn(tI2)]

-3.33301

-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-165725-[Co(tP28)]

-3.33198

-3.33051

icsd-653797-[Pu(mS34)]

-3.33198

-3.33286

icsd-2091-[Se3S5]

-3.32495

-3.32717

icsd-167204-[Ge(hP8)]

-3.32425

-3.32482

icsd-26482-[N2(cP8)]

-3.32296

-3.3217

icsd-27249-[CO]

-3.32295

-3.32169

icsd-165132-[B28]

-3.32222

-3.32632

icsd-24892-[N2]

-3.32155

-3.32197

icsd-187431-[CaHg2]

-3.31472

-3.3143

icsd-56897-[SmNiSb]

-3.31466

-3.31422

icsd-37090-[S6]

-3.31214

-3.31409

icsd-609832-[P(black)]

-3.29982

-3.29886

icsd-28540-[H2]

-3.27627

-3.2766

icsd-57192-[Cs(tP8)]

-3.26706

-3.26584

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

-3.26652

-3.2653

icsd-109018-[Cs(HP)]

-3.25343

-3.25359

icsd-43251-[S8(Fddd)]

-3.24866

-3.25018

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

-3.21052

-3.20945

icsd-162242-[Ca(III)]

-3.21047

-3.21008

icsd-182587-[Nickeline-NiAs]

-3.20463

-3.20499

icsd-31170-[C(P63mc)]

-3.20462

-3.20505

icsd-88815-[Graphite(oS16)]

-3.17141

-3.17179

icsd-162256-[Ga]

-3.17021

-3.16972

icsd-62747-[B(hR12)]

-3.16825

-3.16919

icsd-56503-[GaSb]

-3.14984

-3.15027

icsd-236662-[Sn]

-3.14976

-3.15017

icsd-188336-[(Ca8)xCa2]

-3.14292

-3.14193

icsd-15535-[O2(hR2)]

-3.10817

-3.10874

icsd-653045-[Se(gamma)]

-3.0584

-3.05704

icsd-43211-[Po(alpha)]

-3.05839

-3.05811

icsd-616526-[As]

-3.05839

-3.05701

icsd-181082-[C(P1)]

-3.05838

-3.05812

icsd-109027-[Sr(HP)]

-3.05837

-3.05812

icsd-245956-[Ge]

-3.03753

-3.03782

icsd-644520-[N2(epsilon)]

-3.02035

-3.02057

icsd-26463-[S12]

-3.00097

-3.00145

icsd-182732-[BN(P1)]

-2.93018

-2.93124

icsd-193439-[Graphite(2H)]

-2.92936

-2.92864

icsd-189436-[B(tP50)]

-2.8832

-2.88331

icsd-88820-[Si(HP)]

-2.81754

-2.81843

icsd-173517-[Ge(HP)]

-2.76313

-2.76232

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

-2.6831

-2.68362

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

-2.67771

-2.67603

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

-2.66193

-2.66215

icsd-245950-[Ge(cF136)]

-2.656

-2.65662

icsd-185973-[C3N2]

-2.54011

-2.53989

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9905

3.4757

3.4757

2.8137

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.7

5.3012

5.3012

2.7293

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9905

3.4757

3.4757

2.8137

90.0

90.0

90.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.1198

2.8532

2.8532

9.3783

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

220.8224

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

20.1377

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

65.8775

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

33.8079

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

33.2437

2.8487

2.8487

4.7303

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

38.8

107.0

63.8

0.0

0.0

0.0

107.0

38.8

63.8

0.0

0.0

0.0

63.8

63.8

126.0

0.0

0.0

0.0

0.0

0.0

0.0

30.3

0.0

0.0

0.0

0.0

0.0

0.0

30.3

0.0

0.0

0.0

0.0

0.0

0.0

39.4
Elastic constants [Sn]

1

2

3

4

5

6

119.1

33.6

30.1

0.0

0.0

0.0

33.6

119.1

30.1

0.0

0.0

0.0

30.1

30.1

142.0

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

0.0
Elastic constants [Bi]

1

2

3

4

5

6

111.4

34.4

63.8

0.0

0.0

0.0

34.4

111.4

63.8

0.0

0.0

0.0

63.8

63.8

126.0

0.0

0.0

0.0

0.0

0.0

0.0

30.7

0.0

0.0

0.0

0.0

0.0

0.0

30.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [La]

1

2

3

4

5

6

123.2

62.2

55.6

0.0

0.0

0.0

62.2

123.2

55.6

0.0

0.0

0.0

55.6

55.6

117.6

0.0

0.0

0.0

0.0

0.0

0.0

23.2

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

17.2

49.2

49.2

0.0

0.0

0.0

49.2

17.2

49.2

0.0

0.0

0.0

49.2

49.2

17.2

0.0

0.0

0.0

0.0

0.0

0.0

25.2

0.0

0.0

0.0

0.0

0.0

0.0

25.2

0.0

0.0

0.0

0.0

0.0

0.0

25.2
Elastic constants [sc]

1

2

3

4

5

6

147.6

14.4

14.4

0.0

0.0

0.0

14.4

147.6

14.4

0.0

0.0

0.0

14.4

14.4

147.6

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

107.6

63.0

63.0

0.0

0.0

0.0

63.0

107.6

63.0

0.0

0.0

0.0

63.0

63.0

107.6

0.0

0.0

0.0

0.0

0.0

0.0

29.6

0.0

0.0

0.0

0.0

0.0

0.0

29.6

0.0

0.0

0.0

0.0

0.0

0.0

29.6
Elastic constants [bcc]

1

2

3

4

5

6

50.9

82.8

82.8

0.0

0.0

0.0

82.8

50.9

82.8

0.0

0.0

0.0

82.8

82.8

50.9

0.0

0.0

0.0

0.0

0.0

0.0

42.4

0.0

0.0

0.0

0.0

0.0

0.0

42.4

0.0

0.0

0.0

0.0

0.0

0.0

42.4
Elastic constants [hcp]

1

2

3

4

5

6

116.1

61.9

57.6

0.0

0.0

0.0

61.9

116.1

57.6

0.0

0.0

0.0

57.6

57.6

120.0

0.0

0.0

0.0

0.0

0.0

0.0

9.4

0.0

0.0

0.0

0.0

0.0

0.0

9.4

0.0

0.0

0.0

0.0

0.0

0.0

27.2