polymlp-00191 (Al-2024-06-05)

Energy distribution

../../../../_images/distribution2212.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred37.png

Equation of state

../../../../_images/polymlp_eos37.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep37.png

Phonon density of states

../../../../_images/polymlp_phonon_dos37.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)]

-3.42712

-3.42836

icsd-52916-[La]

-3.41457

-3.41463

icsd-161381-[K(HP)]

-3.41456

-3.41466

icsd-652633-[Sm]

-3.40915

-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)]

-3.38567

-3.38532

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

-3.37527

-3.37719

icsd-109012-[Li(cI16)]

-3.37122

-3.36944

icsd-642937-[Mn(cP20)]

-3.36665

-3.36557

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

-3.36247

-3.36407

icsd-280872-[Ta(tP30)]

-3.36246

-3.36402

icsd-76041-[U(beta)]

-3.36234

-3.364

icsd-246446-[Bi(III)]

-3.35448

-3.35409

icsd-648333-[Pa]

-3.35446

-3.35407

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

-3.35442

-3.3545

icsd-653719-[Bi]

-3.35439

-3.35535

icsd-97742-[Sb2Te3]

-3.35434

-3.35493

icsd-52412-[Sc]

-3.35432

-3.35536

icsd-105489-[FeB]

-3.3543

-3.35539

icsd-108326-[Cr3Si]

-3.35042

-3.34838

icsd-43539-[Ga(Cmcm)]

-3.34495

-3.34598

icsd-30606-[Se(beta)]

-3.34287

-3.34326

icsd-43216-[Sn(tI2)]

-3.33305

-3.33288

icsd-76156-[bcc-W]

-3.3328

-3.33236

icsd-31829-[Graphite(3R)]

-3.33279

-3.3333

icsd-656457-[Po(hR1)]

-3.33278

-3.33331

icsd-165725-[Co(tP28)]

-3.33244

-3.33051

icsd-653797-[Pu(mS34)]

-3.33168

-3.33286

icsd-2091-[Se3S5]

-3.32617

-3.32717

icsd-167204-[Ge(hP8)]

-3.32445

-3.32482

icsd-165132-[B28]

-3.32401

-3.32632

icsd-26482-[N2(cP8)]

-3.32304

-3.3217

icsd-27249-[CO]

-3.32303

-3.32169

icsd-24892-[N2]

-3.32102

-3.32197

icsd-187431-[CaHg2]

-3.31465

-3.3143

icsd-56897-[SmNiSb]

-3.31458

-3.31422

icsd-37090-[S6]

-3.31303

-3.31409

icsd-609832-[P(black)]

-3.30002

-3.29886

icsd-28540-[H2]

-3.27634

-3.2766

icsd-57192-[Cs(tP8)]

-3.26707

-3.26584

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

-3.26649

-3.2653

icsd-109018-[Cs(HP)]

-3.25372

-3.25359

icsd-43251-[S8(Fddd)]

-3.24678

-3.25018

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

-3.21059

-3.20945

icsd-162242-[Ca(III)]

-3.21054

-3.21008

icsd-182587-[Nickeline-NiAs]

-3.20459

-3.20499

icsd-31170-[C(P63mc)]

-3.20458

-3.20505

icsd-88815-[Graphite(oS16)]

-3.17055

-3.17179

icsd-162256-[Ga]

-3.17023

-3.16972

icsd-62747-[B(hR12)]

-3.15056

-3.16919

icsd-56503-[GaSb]

-3.14956

-3.15027

icsd-236662-[Sn]

-3.14947

-3.15017

icsd-188336-[(Ca8)xCa2]

-3.14284

-3.14193

icsd-15535-[O2(hR2)]

-3.10439

-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]

-3.0368

-3.03782

icsd-644520-[N2(epsilon)]

-3.02067

-3.02057

icsd-26463-[S12]

-3.00021

-3.00145

icsd-182732-[BN(P1)]

-2.93013

-2.93124

icsd-193439-[Graphite(2H)]

-2.92938

-2.92864

icsd-189436-[B(tP50)]

-2.88332

-2.88331

icsd-88820-[Si(HP)]

-2.81704

-2.81843

icsd-173517-[Ge(HP)]

-2.76184

-2.76232

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

-2.68316

-2.68362

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

-2.6777

-2.67603

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

-2.66192

-2.66215

icsd-245950-[Ge(cF136)]

-2.65589

-2.65662

icsd-185973-[C3N2]

-2.54425

-2.53989

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9907

3.4758

3.4758

2.8135

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.6874

5.3008

5.3008

2.7292

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.9907

3.4758

3.4758

2.8135

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.3263

2.8518

2.8518

21.2012

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.111

2.8532

2.8532

9.3772

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

220.8083

6.0442

6.0442

6.0442

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1381

2.7207

2.7207

2.7207

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.88

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

33.8067

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

33.2424

2.8487

2.8487

4.73

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

40.4

108.9

62.1

0.0

0.0

0.0

108.9

40.4

62.1

0.0

0.0

0.0

62.1

62.1

129.2

0.0

0.0

0.0

0.0

0.0

0.0

30.1

0.0

0.0

0.0

0.0

0.0

0.0

30.1

0.0

0.0

0.0

0.0

0.0

0.0

40.9
Elastic constants [Sn]

1

2

3

4

5

6

124.5

34.6

30.4

0.0

0.0

0.0

34.6

124.5

30.4

0.0

0.0

0.0

30.4

30.4

140.1

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 [Bi]

1

2

3

4

5

6

115.4

33.9

62.1

0.0

0.0

0.0

33.9

115.4

62.1

0.0

0.0

0.0

62.1

62.1

129.2

0.0

0.0

0.0

0.0

0.0

0.0

30.2

0.0

0.0

0.0

0.0

0.0

0.0

30.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

123.4

62.7

52.4

2.6

0.0

0.0

62.7

123.4

52.4

0.0

0.0

0.0

52.4

52.4

112.7

0.1

0.0

0.0

2.6

0.0

0.1

19.0

0.0

0.0

0.0

0.0

0.0

0.0

19.0

2.6

0.0

0.0

0.0

0.0

2.6

30.4
Elastic constants [La]

1

2

3

4

5

6

125.0

62.8

51.3

0.0

0.0

0.0

62.8

125.0

51.3

0.0

0.0

0.0

51.3

51.3

109.4

0.0

0.0

0.0

0.0

0.0

0.0

23.7

0.0

0.0

0.0

0.0

0.0

0.0

23.8

0.0

0.0

0.0

0.0

0.0

0.0

31.2
Elastic constants [diamond]

1

2

3

4

5

6

12.0

48.9

48.9

0.0

0.0

0.0

48.9

12.0

48.9

0.0

0.0

0.0

48.9

48.9

12.0

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

146.7

12.5

12.5

0.0

0.0

0.0

12.5

146.7

12.5

0.0

0.0

0.0

12.5

12.5

146.7

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

107.5

63.7

63.7

0.0

0.0

0.0

63.7

107.5

63.7

0.0

0.0

0.0

63.7

63.7

107.5

0.0

0.0

0.0

0.0

0.0

0.0

30.9

0.0

0.0

0.0

0.0

0.0

0.0

30.9

0.0

0.0

0.0

0.0

0.0

0.0

30.9
Elastic constants [bcc]

1

2

3

4

5

6

50.9

83.8

83.8

0.0

0.0

0.0

83.8

50.9

83.8

0.0

0.0

0.0

83.8

83.8

50.9

0.0

0.0

0.0

0.0

0.0

0.0

43.1

0.0

0.0

0.0

0.0

0.0

0.0

43.1

0.0

0.0

0.0

0.0

0.0

0.0

43.1
Elastic constants [hcp]

1

2

3

4

5

6

119.0

64.0

58.7

0.0

0.0

0.0

64.0

119.0

58.7

0.0

0.0

0.0

58.7

58.7

113.7

0.0

0.0

0.0

0.0

0.0

0.0

8.9

0.0

0.0

0.0

0.0

0.0

0.0

8.9

0.0

0.0

0.0

0.0

0.0

0.0

27.4