polymlp-00042 (Pd-2024-06-05)

Energy distribution

../../../../_images/distribution2643.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred468.png

Equation of state

../../../../_images/polymlp_eos468.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep468.png

Phonon density of states

../../../../_images/polymlp_phonon_dos468.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-639810-[In]

-3.74775

-3.74864

icsd-168172-[I(Immm)]

-3.74775

-3.74864

icsd-31829-[Graphite(3R)]

-3.74775

-3.74858

icsd-52914-[ccp-Cu]

-3.74775

-3.74802

icsd-57192-[Cs(tP8)]

-3.74775

-3.74865

icsd-236858-[O8]

-3.74774

-3.74829

icsd-248500-[O2(mS4)]

-3.74774

-3.74773

icsd-97742-[Sb2Te3]

-3.74774

-3.74732

icsd-157920-[IrV]

-3.74774

-3.74854

icsd-189786-[Si(oS16)]

-3.74774

-3.74857

icsd-104296-[Hg(LT)]

-3.7477

-3.74242

icsd-108682-[Pr(hP6)]

-3.7475

-3.74225

icsd-52916-[La]

-3.7332

-3.73359

icsd-161381-[K(HP)]

-3.7332

-3.73359

icsd-31170-[C(P63mc)]

-3.73314

-3.73353

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

-3.7319

-3.73342

icsd-652633-[Sm]

-3.72709

-3.72858

icsd-652876-[hcp-Mg]

-3.71575

-3.71583

icsd-31692-[Pu(mP16)]

-3.71574

-3.71612

icsd-653381-[U]

-3.71573

-3.71581

icsd-189460-[MnP]

-3.71568

-3.7158

icsd-246446-[Bi(III)]

-3.70731

-3.70728

icsd-52412-[Sc]

-3.70731

-3.70747

icsd-43216-[Sn(tI2)]

-3.7073

-3.70714

icsd-105489-[FeB]

-3.70729

-3.70144

icsd-648333-[Pa]

-3.70724

-3.70705

icsd-653719-[Bi]

-3.7072

-3.70734

icsd-76156-[bcc-W]

-3.70387

-3.70482

icsd-656457-[Po(hR1)]

-3.70387

-3.70503

icsd-644520-[N2(epsilon)]

-3.70387

-3.70419

icsd-15535-[O2(hR2)]

-3.70387

-3.70499

icsd-194468-[I2]

-3.70386

-3.70445

icsd-109012-[Li(cI16)]

-3.70385

-3.69801

icsd-248474-[Pu(oF8)]

-3.67924

-3.67926

icsd-30606-[Se(beta)]

-3.67487

-3.67665

icsd-76041-[U(beta)]

-3.65251

-3.65314

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

-3.65243

-3.65251

icsd-280872-[Ta(tP30)]

-3.65237

-3.6524

icsd-642937-[Mn(cP20)]

-3.65195

-3.64857

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

-3.65185

-3.6521

icsd-52501-[Te(mP4)]

-3.64758

-3.64798

icsd-56897-[SmNiSb]

-3.64271

-3.64243

icsd-187431-[CaHg2]

-3.64269

-3.64237

icsd-108326-[Cr3Si]

-3.62717

-3.62642

icsd-653797-[Pu(mS34)]

-3.61857

-3.61943

icsd-26482-[N2(cP8)]

-3.60255

-3.60143

icsd-27249-[CO]

-3.60255

-3.60143

icsd-165725-[Co(tP28)]

-3.59779

-3.59819

icsd-2091-[Se3S5]

-3.57771

-3.57849

icsd-37090-[S6]

-3.55581

-3.55494

icsd-26463-[S12]

-3.55264

-3.55621

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

-3.53056

-3.53079

icsd-43539-[Ga(Cmcm)]

-3.4986

-3.49754

icsd-162242-[Ca(III)]

-3.49697

-3.49574

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

-3.49697

-3.4963

icsd-56503-[GaSb]

-3.49697

-3.49736

icsd-28540-[H2]

-3.49316

-3.4929

icsd-193439-[Graphite(2H)]

-3.49315

-3.49275

icsd-609832-[P(black)]

-3.49313

-3.49312

icsd-42679-[Sb(mP4)]

-3.47779

-3.47704

icsd-109018-[Cs(HP)]

-3.472

-3.46652

icsd-189436-[B(tP50)]

-3.45023

-3.45023

icsd-162256-[Ga]

-3.42848

-3.42916

icsd-165132-[B28]

-3.41876

-3.42388

icsd-236662-[Sn]

-3.40669

-3.4063

icsd-43251-[S8(Fddd)]

-3.38756

-3.38794

icsd-188336-[(Ca8)xCa2]

-3.37702

-3.37715

icsd-182732-[BN(P1)]

-3.37702

-3.37715

icsd-24892-[N2]

-3.37701

-3.37716

icsd-182587-[Nickeline-NiAs]

-3.30691

-3.30709

icsd-653045-[Se(gamma)]

-3.24316

-3.24303

icsd-616526-[As]

-3.24316

-3.24303

icsd-43211-[Po(alpha)]

-3.24315

-3.24184

icsd-109027-[Sr(HP)]

-3.24315

-3.24184

icsd-181082-[C(P1)]

-3.24315

-3.24184

icsd-62747-[B(hR12)]

-3.213

-3.21336

icsd-88815-[Graphite(oS16)]

-3.13631

-3.13592

icsd-173517-[Ge(HP)]

-3.12284

-3.11718

icsd-185973-[C3N2]

-2.99525

-2.99718

icsd-88820-[Si(HP)]

-2.87608

-2.87551

icsd-245956-[Ge]

-2.87607

-2.87558

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

-2.64125

-2.64158

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

-2.63855

-2.63949

icsd-167204-[Ge(hP8)]

-2.62638

-2.62831

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

-2.61456

-2.61385

icsd-245950-[Ge(cF136)]

-2.56677

-2.56581

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8215

3.2759

3.2759

2.872

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

67.2621

5.0033

5.0033

2.6869

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8215

3.2759

3.2759

2.872

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

138.3304

2.7773

2.7773

20.7075

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.4124

2.7805

2.7805

9.1725

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

194.606

5.795

5.795

5.795

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.7719

2.6096

2.6096

2.6096

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.2105

3.941

3.941

3.941

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7876

3.1342

3.1342

3.1342

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7667

2.7694

2.7694

4.6322

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

148.3

181.9

163.7

0.0

0.0

0.0

181.9

148.3

163.7

0.0

0.0

0.0

163.7

163.7

199.3

0.0

0.0

0.0

0.0

0.0

0.0

62.1

0.0

0.0

0.0

0.0

0.0

0.0

62.1

0.0

0.0

0.0

0.0

0.0

0.0

105.8
Elastic constants [Sn]

1

2

3

4

5

6

297.1

44.9

72.7

0.0

0.0

0.0

44.9

297.1

72.7

0.0

0.0

0.0

72.7

72.7

266.6

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 [Bi]

1

2

3

4

5

6

270.9

59.3

163.7

0.0

0.0

0.0

59.3

270.9

163.7

0.0

0.0

0.0

163.7

163.7

199.3

0.0

0.0

0.0

0.0

0.0

0.0

62.1

0.0

0.0

0.0

0.0

0.0

0.0

62.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

229.5

131.3

121.9

8.2

0.0

0.0

131.3

229.5

121.9

0.0

0.0

0.0

121.9

121.9

235.4

0.0

0.0

0.0

8.2

0.0

0.0

31.8

0.0

0.0

0.0

0.0

0.0

0.0

31.8

8.2

0.0

0.0

0.0

0.0

8.2

49.2
Elastic constants [La]

1

2

3

4

5

6

233.7

134.6

123.0

0.0

0.0

0.0

134.6

233.7

123.0

0.0

0.0

0.0

123.0

123.0

237.3

0.0

0.0

0.0

0.0

0.0

0.0

32.5

0.0

0.0

0.0

0.0

0.0

0.0

32.5

0.0

0.0

0.0

0.0

0.0

0.0

49.6
Elastic constants [diamond]

1

2

3

4

5

6

40.7

68.3

68.3

0.0

0.0

0.0

68.3

40.7

68.3

0.0

0.0

0.0

68.3

68.3

40.7

0.0

0.0

0.0

0.0

0.0

0.0

46.1

0.0

0.0

0.0

0.0

0.0

0.0

46.1

0.0

0.0

0.0

0.0

0.0

0.0

46.1
Elastic constants [sc]

1

2

3

4

5

6

297.4

32.9

32.9

0.0

0.0

0.0

32.9

297.4

32.9

0.0

0.0

0.0

32.9

32.9

297.4

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 [fcc]

1

2

3

4

5

6

191.7

154.3

154.3

0.0

0.0

0.0

154.3

191.7

154.3

0.0

0.0

0.0

154.3

154.3

191.7

0.0

0.0

0.0

0.0

0.0

0.0

61.7

0.0

0.0

0.0

0.0

0.0

0.0

61.7

0.0

0.0

0.0

0.0

0.0

0.0

61.7
Elastic constants [bcc]

1

2

3

4

5

6

158.9

174.4

174.4

0.0

0.0

0.0

174.4

158.9

174.4

0.0

0.0

0.0

174.4

174.4

158.9

0.0

0.0

0.0

0.0

0.0

0.0

86.1

0.0

0.0

0.0

0.0

0.0

0.0

86.1

0.0

0.0

0.0

0.0

0.0

0.0

86.1
Elastic constants [hcp]

1

2

3

4

5

6

226.5

127.2

119.9

0.0

0.0

0.0

127.2

226.5

119.9

0.0

0.0

0.0

119.9

119.9

232.6

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

49.8