polymlp-00192 (Pd-2024-06-05)

Energy distribution

../../../../_images/distribution2651.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred476.png

Equation of state

../../../../_images/polymlp_eos476.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep476.png

Phonon density of states

../../../../_images/polymlp_phonon_dos476.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-639810-[In]

-3.74777

-3.74864

icsd-168172-[I(Immm)]

-3.74777

-3.74864

icsd-31829-[Graphite(3R)]

-3.74777

-3.74858

icsd-52914-[ccp-Cu]

-3.74777

-3.74802

icsd-57192-[Cs(tP8)]

-3.74777

-3.74865

icsd-236858-[O8]

-3.74776

-3.74829

icsd-248500-[O2(mS4)]

-3.74776

-3.74773

icsd-97742-[Sb2Te3]

-3.74776

-3.74732

icsd-157920-[IrV]

-3.74776

-3.74854

icsd-189786-[Si(oS16)]

-3.74775

-3.74857

icsd-104296-[Hg(LT)]

-3.74771

-3.74242

icsd-108682-[Pr(hP6)]

-3.74751

-3.74225

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

-3.73357

-3.73342

icsd-52916-[La]

-3.7331

-3.73359

icsd-161381-[K(HP)]

-3.7331

-3.73359

icsd-31170-[C(P63mc)]

-3.73304

-3.73353

icsd-652633-[Sm]

-3.72851

-3.72858

icsd-652876-[hcp-Mg]

-3.71565

-3.71583

icsd-31692-[Pu(mP16)]

-3.71563

-3.71612

icsd-653381-[U]

-3.71563

-3.71581

icsd-189460-[MnP]

-3.71558

-3.7158

icsd-246446-[Bi(III)]

-3.70739

-3.70728

icsd-52412-[Sc]

-3.70739

-3.70747

icsd-43216-[Sn(tI2)]

-3.70739

-3.70714

icsd-105489-[FeB]

-3.70737

-3.70144

icsd-648333-[Pa]

-3.70732

-3.70705

icsd-653719-[Bi]

-3.70727

-3.70734

icsd-76156-[bcc-W]

-3.7041

-3.70482

icsd-656457-[Po(hR1)]

-3.7041

-3.70503

icsd-644520-[N2(epsilon)]

-3.7041

-3.70419

icsd-15535-[O2(hR2)]

-3.7041

-3.70499

icsd-194468-[I2]

-3.70409

-3.70445

icsd-109012-[Li(cI16)]

-3.70405

-3.69801

icsd-248474-[Pu(oF8)]

-3.67917

-3.67926

icsd-30606-[Se(beta)]

-3.67629

-3.67665

icsd-76041-[U(beta)]

-3.65313

-3.65314

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

-3.65262

-3.65251

icsd-280872-[Ta(tP30)]

-3.65254

-3.6524

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

-3.65177

-3.6521

icsd-642937-[Mn(cP20)]

-3.64973

-3.64857

icsd-52501-[Te(mP4)]

-3.64785

-3.64798

icsd-56897-[SmNiSb]

-3.64273

-3.64243

icsd-187431-[CaHg2]

-3.64271

-3.64237

icsd-108326-[Cr3Si]

-3.62695

-3.62642

icsd-653797-[Pu(mS34)]

-3.61973

-3.61943

icsd-26482-[N2(cP8)]

-3.60228

-3.60143

icsd-27249-[CO]

-3.60228

-3.60143

icsd-165725-[Co(tP28)]

-3.59859

-3.59819

icsd-2091-[Se3S5]

-3.57771

-3.57849

icsd-26463-[S12]

-3.55473

-3.55621

icsd-37090-[S6]

-3.55418

-3.55494

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

-3.53082

-3.53079

icsd-43539-[Ga(Cmcm)]

-3.49822

-3.49754

icsd-162242-[Ca(III)]

-3.49669

-3.49574

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

-3.49669

-3.4963

icsd-56503-[GaSb]

-3.49669

-3.49736

icsd-609832-[P(black)]

-3.4933

-3.49312

icsd-28540-[H2]

-3.49312

-3.4929

icsd-193439-[Graphite(2H)]

-3.49312

-3.49275

icsd-42679-[Sb(mP4)]

-3.47787

-3.47704

icsd-109018-[Cs(HP)]

-3.47231

-3.46652

icsd-189436-[B(tP50)]

-3.45049

-3.45023

icsd-162256-[Ga]

-3.42893

-3.42916

icsd-165132-[B28]

-3.42089

-3.42388

icsd-236662-[Sn]

-3.40645

-3.4063

icsd-43251-[S8(Fddd)]

-3.38774

-3.38794

icsd-188336-[(Ca8)xCa2]

-3.37719

-3.37715

icsd-182732-[BN(P1)]

-3.37719

-3.37715

icsd-24892-[N2]

-3.37719

-3.37716

icsd-182587-[Nickeline-NiAs]

-3.30686

-3.30709

icsd-653045-[Se(gamma)]

-3.24325

-3.24303

icsd-616526-[As]

-3.24325

-3.24303

icsd-43211-[Po(alpha)]

-3.24325

-3.24184

icsd-109027-[Sr(HP)]

-3.24325

-3.24184

icsd-181082-[C(P1)]

-3.24325

-3.24184

icsd-62747-[B(hR12)]

-3.21314

-3.21336

icsd-88815-[Graphite(oS16)]

-3.13548

-3.13592

icsd-173517-[Ge(HP)]

-3.11855

-3.11718

icsd-185973-[C3N2]

-2.9962

-2.99718

icsd-245956-[Ge]

-2.87518

-2.87558

icsd-88820-[Si(HP)]

-2.87516

-2.87551

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

-2.64103

-2.64158

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

-2.63923

-2.63949

icsd-167204-[Ge(hP8)]

-2.62555

-2.62831

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

-2.61411

-2.61385

icsd-245950-[Ge(cF136)]

-2.56633

-2.56581

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8248

3.2764

3.2764

2.8714

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

67.246

5.0014

5.0014

2.6883

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8248

3.2764

3.2764

2.8714

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

138.1133

2.7759

2.7759

20.6969

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.336

2.7806

2.7806

9.1605

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

195.2518

5.8014

5.8014

5.8014

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.7722

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

61.2245

3.9413

3.9413

3.9413

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7885

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

30.774

2.7682

2.7682

4.6371

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

151.8

183.0

163.7

0.0

0.0

0.0

183.0

151.8

163.7

0.0

0.0

0.0

163.7

163.7

199.7

0.0

0.0

0.0

0.0

0.0

0.0

65.4

0.0

0.0

0.0

0.0

0.0

0.0

65.4

0.0

0.0

0.0

0.0

0.0

0.0

106.8
Elastic constants [Sn]

1

2

3

4

5

6

302.9

55.4

72.7

0.0

0.0

0.0

55.4

302.9

72.7

0.0

0.0

0.0

72.7

72.7

280.9

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 [Bi]

1

2

3

4

5

6

272.9

61.9

163.7

0.0

0.0

0.0

61.9

272.9

163.7

0.0

0.0

0.0

163.7

163.7

199.7

0.0

0.0

0.0

0.0

0.0

0.0

66.0

0.0

0.0

0.0

0.0

0.0

0.0

66.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

230.7

129.5

119.0

5.4

0.0

0.0

129.5

230.7

119.0

0.0

0.0

0.0

119.0

119.0

241.6

0.1

0.0

0.0

5.4

0.0

0.1

32.5

0.0

0.0

0.0

0.0

0.0

0.0

32.6

5.5

0.0

0.0

0.0

0.0

5.5

50.9
Elastic constants [La]

1

2

3

4

5

6

231.4

130.4

120.0

0.0

0.0

0.0

130.4

231.4

120.0

0.0

0.0

0.0

120.0

120.0

236.1

0.0

0.0

0.0

0.0

0.0

0.0

31.9

0.0

0.0

0.0

0.0

0.0

0.0

32.0

0.0

0.0

0.0

0.0

0.0

0.0

50.7
Elastic constants [diamond]

1

2

3

4

5

6

58.4

81.2

81.2

0.0

0.0

0.0

81.2

58.4

81.2

0.0

0.0

0.0

81.2

81.2

58.4

0.0

0.0

0.0

0.0

0.0

0.0

41.5

0.0

0.0

0.0

0.0

0.0

0.0

41.5

0.0

0.0

0.0

0.0

0.0

0.0

41.5
Elastic constants [sc]

1

2

3

4

5

6

307.8

31.1

31.1

0.0

0.0

0.0

31.1

307.8

31.1

0.0

0.0

0.0

31.1

31.1

307.8

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

189.4

156.5

156.5

0.0

0.0

0.0

156.5

189.4

156.5

0.0

0.0

0.0

156.5

156.5

189.4

0.0

0.0

0.0

0.0

0.0

0.0

62.7

0.0

0.0

0.0

0.0

0.0

0.0

62.7

0.0

0.0

0.0

0.0

0.0

0.0

62.7
Elastic constants [bcc]

1

2

3

4

5

6

154.3

171.5

171.5

0.0

0.0

0.0

171.5

154.3

171.5

0.0

0.0

0.0

171.5

171.5

154.3

0.0

0.0

0.0

0.0

0.0

0.0

95.4

0.0

0.0

0.0

0.0

0.0

0.0

95.4

0.0

0.0

0.0

0.0

0.0

0.0

95.4
Elastic constants [hcp]

1

2

3

4

5

6

225.8

123.8

112.0

0.0

0.0

0.0

123.8

225.8

112.0

0.0

0.0

0.0

112.0

112.0

236.5

0.0

0.0

0.0

0.0

0.0

0.0

27.3

0.0

0.0

0.0

0.0

0.0

0.0

27.4

0.0

0.0

0.0

0.0

0.0

0.0

51.3