polymlp-00189 (Al-2024-06-05)

Energy distribution

../../../../_images/distribution2211.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred36.png

Equation of state

../../../../_images/polymlp_eos36.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep36.png

Phonon density of states

../../../../_images/polymlp_phonon_dos36.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)]

-3.42728

-3.4271

icsd-236858-[O8]

-3.42727

-3.42763

icsd-194468-[I2]

-3.42727

-3.42527

icsd-42679-[Sb(mP4)]

-3.42724

-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]

-3.4272

-3.42781

icsd-189786-[Si(oS16)]

-3.42719

-3.4278

icsd-108682-[Pr(hP6)]

-3.42713

-3.42836

icsd-104296-[Hg(LT)]

-3.42713

-3.42852

icsd-52916-[La]

-3.41469

-3.41463

icsd-161381-[K(HP)]

-3.41469

-3.41466

icsd-652633-[Sm]

-3.40885

-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)]

-3.39559

-3.3946

icsd-248474-[Pu(oF8)]

-3.38601

-3.38532

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

-3.37517

-3.37719

icsd-109012-[Li(cI16)]

-3.37178

-3.36944

icsd-642937-[Mn(cP20)]

-3.36776

-3.36557

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

-3.36237

-3.36407

icsd-280872-[Ta(tP30)]

-3.36235

-3.36402

icsd-76041-[U(beta)]

-3.36207

-3.364

icsd-246446-[Bi(III)]

-3.35446

-3.35409

icsd-648333-[Pa]

-3.35444

-3.35407

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

-3.35439

-3.3545

icsd-653719-[Bi]

-3.35436

-3.35535

icsd-97742-[Sb2Te3]

-3.35431

-3.35493

icsd-52412-[Sc]

-3.35429

-3.35536

icsd-105489-[FeB]

-3.35427

-3.35539

icsd-108326-[Cr3Si]

-3.35039

-3.34838

icsd-43539-[Ga(Cmcm)]

-3.34495

-3.34598

icsd-30606-[Se(beta)]

-3.34333

-3.34326

icsd-165725-[Co(tP28)]

-3.33326

-3.33051

icsd-43216-[Sn(tI2)]

-3.33302

-3.33288

icsd-76156-[bcc-W]

-3.33275

-3.33236

icsd-31829-[Graphite(3R)]

-3.33274

-3.3333

icsd-656457-[Po(hR1)]

-3.33273

-3.33331

icsd-653797-[Pu(mS34)]

-3.33171

-3.33286

icsd-2091-[Se3S5]

-3.32557

-3.32717

icsd-167204-[Ge(hP8)]

-3.32394

-3.32482

icsd-26482-[N2(cP8)]

-3.3231

-3.3217

icsd-27249-[CO]

-3.32308

-3.32169

icsd-24892-[N2]

-3.32213

-3.32197

icsd-165132-[B28]

-3.3214

-3.32632

icsd-187431-[CaHg2]

-3.31462

-3.3143

icsd-56897-[SmNiSb]

-3.31454

-3.31422

icsd-37090-[S6]

-3.31117

-3.31409

icsd-609832-[P(black)]

-3.30002

-3.29886

icsd-28540-[H2]

-3.27621

-3.2766

icsd-57192-[Cs(tP8)]

-3.26696

-3.26584

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

-3.26644

-3.2653

icsd-109018-[Cs(HP)]

-3.25378

-3.25359

icsd-43251-[S8(Fddd)]

-3.24574

-3.25018

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

-3.21049

-3.20945

icsd-162242-[Ca(III)]

-3.21044

-3.21008

icsd-182587-[Nickeline-NiAs]

-3.20449

-3.20499

icsd-31170-[C(P63mc)]

-3.20448

-3.20505

icsd-162256-[Ga]

-3.17025

-3.16972

icsd-88815-[Graphite(oS16)]

-3.16977

-3.17179

icsd-56503-[GaSb]

-3.14962

-3.15027

icsd-236662-[Sn]

-3.14954

-3.15017

icsd-188336-[(Ca8)xCa2]

-3.14305

-3.14193

icsd-62747-[B(hR12)]

-3.14259

-3.16919

icsd-15535-[O2(hR2)]

-3.10479

-3.10874

icsd-653045-[Se(gamma)]

-3.05836

-3.05704

icsd-43211-[Po(alpha)]

-3.05835

-3.05811

icsd-616526-[As]

-3.05835

-3.05701

icsd-181082-[C(P1)]

-3.05834

-3.05812

icsd-109027-[Sr(HP)]

-3.05833

-3.05812

icsd-245956-[Ge]

-3.03658

-3.03782

icsd-644520-[N2(epsilon)]

-3.02121

-3.02057

icsd-26463-[S12]

-2.9985

-3.00145

icsd-182732-[BN(P1)]

-2.93001

-2.93124

icsd-193439-[Graphite(2H)]

-2.92943

-2.92864

icsd-189436-[B(tP50)]

-2.88358

-2.88331

icsd-88820-[Si(HP)]

-2.81707

-2.81843

icsd-173517-[Ge(HP)]

-2.76409

-2.76232

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

-2.68302

-2.68362

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

-2.67756

-2.67603

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

-2.66181

-2.66215

icsd-245950-[Ge(cF136)]

-2.65584

-2.65662

icsd-185973-[C3N2]

-2.5445

-2.53989

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9933

3.4756

3.4756

2.814

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.6999

5.2999

5.2999

2.7306

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9934

3.4756

3.4756

2.814

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.2394

2.852

2.852

21.1869

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.1442

2.8535

2.8535

9.3799

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

220.8763

6.0448

6.0448

6.0448

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1358

2.7205

2.7205

2.7205

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.8765

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

33.81

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

33.2461

2.8484

2.8484

4.7317

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

41.5

109.4

61.4

0.0

0.0

0.0

109.4

41.5

61.4

0.0

0.0

0.0

61.4

61.4

125.1

0.0

0.0

0.0

0.0

0.0

0.0

28.1

0.0

0.0

0.0

0.0

0.0

0.0

28.1

0.0

0.0

0.0

0.0

0.0

0.0

41.3
Elastic constants [Sn]

1

2

3

4

5

6

117.8

29.7

29.6

0.0

0.0

0.0

29.7

117.8

29.6

0.0

0.0

0.0

29.6

29.6

141.3

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

116.4

34.5

61.4

0.0

0.0

0.0

34.5

116.4

61.4

0.0

0.0

0.0

61.4

61.4

125.1

0.0

0.0

0.0

0.0

0.0

0.0

28.3

0.0

0.0

0.0

0.0

0.0

0.0

28.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

120.1

62.4

57.7

3.7

0.0

0.0

62.4

120.1

57.7

0.0

0.0

0.0

57.7

57.7

120.0

0.1

0.0

0.0

3.7

0.0

0.1

18.3

0.0

0.0

0.0

0.0

0.0

0.0

18.3

3.7

0.0

0.0

0.0

0.0

3.7

29.0
Elastic constants [La]

1

2

3

4

5

6

126.1

65.2

56.4

0.0

0.0

0.0

65.2

126.1

56.4

0.0

0.0

0.0

56.4

56.4

115.9

0.0

0.0

0.0

0.0

0.0

0.0

23.5

0.0

0.0

0.0

0.0

0.0

0.0

23.6

0.0

0.0

0.0

0.0

0.0

0.0

30.6
Elastic constants [diamond]

1

2

3

4

5

6

10.0

43.3

43.3

0.0

0.0

0.0

43.3

10.0

43.3

0.0

0.0

0.0

43.3

43.3

10.0

0.0

0.0

0.0

0.0

0.0

0.0

24.5

0.0

0.0

0.0

0.0

0.0

0.0

24.5

0.0

0.0

0.0

0.0

0.0

0.0

24.5
Elastic constants [sc]

1

2

3

4

5

6

142.8

14.8

14.8

0.0

0.0

0.0

14.8

142.8

14.8

0.0

0.0

0.0

14.8

14.8

142.8

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 [fcc]

1

2

3

4

5

6

109.7

64.5

64.5

0.0

0.0

0.0

64.5

109.7

64.5

0.0

0.0

0.0

64.5

64.5

109.7

0.0

0.0

0.0

0.0

0.0

0.0

31.6

0.0

0.0

0.0

0.0

0.0

0.0

31.6

0.0

0.0

0.0

0.0

0.0

0.0

31.6
Elastic constants [bcc]

1

2

3

4

5

6

48.8

82.8

82.8

0.0

0.0

0.0

82.8

48.8

82.8

0.0

0.0

0.0

82.8

82.8

48.8

0.0

0.0

0.0

0.0

0.0

0.0

45.4

0.0

0.0

0.0

0.0

0.0

0.0

45.4

0.0

0.0

0.0

0.0

0.0

0.0

45.4
Elastic constants [hcp]

1

2

3

4

5

6

112.9

59.4

60.6

0.0

0.0

0.0

59.4

112.9

60.6

0.0

0.0

0.0

60.6

60.6

117.3

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

8.7

0.0

0.0

0.0

0.0

0.0

0.0

26.8