polymlp-00039 (Pd-2024-06-05)

Energy distribution

../../../../_images/distribution2642.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred467.png

Equation of state

../../../../_images/polymlp_eos467.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep467.png

Phonon density of states

../../../../_images/polymlp_phonon_dos467.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-639810-[In]

-3.74759

-3.74864

icsd-168172-[I(Immm)]

-3.74759

-3.74864

icsd-31829-[Graphite(3R)]

-3.74758

-3.74858

icsd-52914-[ccp-Cu]

-3.74758

-3.74802

icsd-57192-[Cs(tP8)]

-3.74758

-3.74865

icsd-248500-[O2(mS4)]

-3.74758

-3.74773

icsd-236858-[O8]

-3.74758

-3.74829

icsd-97742-[Sb2Te3]

-3.74757

-3.74732

icsd-157920-[IrV]

-3.74757

-3.74854

icsd-189786-[Si(oS16)]

-3.74757

-3.74857

icsd-104296-[Hg(LT)]

-3.74752

-3.74242

icsd-108682-[Pr(hP6)]

-3.74733

-3.74225

icsd-52916-[La]

-3.73242

-3.73359

icsd-161381-[K(HP)]

-3.73242

-3.73359

icsd-31170-[C(P63mc)]

-3.73237

-3.73353

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

-3.73195

-3.73342

icsd-652633-[Sm]

-3.72668

-3.72858

icsd-653381-[U]

-3.71541

-3.71581

icsd-652876-[hcp-Mg]

-3.71541

-3.71583

icsd-31692-[Pu(mP16)]

-3.71541

-3.71612

icsd-189460-[MnP]

-3.71537

-3.7158

icsd-246446-[Bi(III)]

-3.70719

-3.70728

icsd-52412-[Sc]

-3.70718

-3.70747

icsd-43216-[Sn(tI2)]

-3.70718

-3.70714

icsd-105489-[FeB]

-3.70718

-3.70144

icsd-648333-[Pa]

-3.7071

-3.70705

icsd-653719-[Bi]

-3.70706

-3.70734

icsd-76156-[bcc-W]

-3.70392

-3.70482

icsd-656457-[Po(hR1)]

-3.70392

-3.70503

icsd-15535-[O2(hR2)]

-3.70391

-3.70499

icsd-644520-[N2(epsilon)]

-3.70391

-3.70419

icsd-194468-[I2]

-3.70391

-3.70445

icsd-109012-[Li(cI16)]

-3.70387

-3.69801

icsd-248474-[Pu(oF8)]

-3.67916

-3.67926

icsd-30606-[Se(beta)]

-3.67361

-3.67665

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

-3.65315

-3.65251

icsd-280872-[Ta(tP30)]

-3.65309

-3.6524

icsd-642937-[Mn(cP20)]

-3.65227

-3.64857

icsd-76041-[U(beta)]

-3.65227

-3.65314

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

-3.65134

-3.6521

icsd-52501-[Te(mP4)]

-3.64807

-3.64798

icsd-56897-[SmNiSb]

-3.64327

-3.64243

icsd-187431-[CaHg2]

-3.64327

-3.64237

icsd-108326-[Cr3Si]

-3.62714

-3.62642

icsd-653797-[Pu(mS34)]

-3.61577

-3.61943

icsd-27249-[CO]

-3.60277

-3.60143

icsd-26482-[N2(cP8)]

-3.60276

-3.60143

icsd-165725-[Co(tP28)]

-3.59688

-3.59819

icsd-2091-[Se3S5]

-3.57938

-3.57849

icsd-37090-[S6]

-3.55587

-3.55494

icsd-26463-[S12]

-3.54808

-3.55621

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

-3.53059

-3.53079

icsd-56503-[GaSb]

-3.49727

-3.49736

icsd-162242-[Ca(III)]

-3.49726

-3.49574

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

-3.49726

-3.4963

icsd-43539-[Ga(Cmcm)]

-3.49342

-3.49754

icsd-193439-[Graphite(2H)]

-3.49329

-3.49275

icsd-28540-[H2]

-3.49329

-3.4929

icsd-609832-[P(black)]

-3.49324

-3.49312

icsd-42679-[Sb(mP4)]

-3.47693

-3.47704

icsd-109018-[Cs(HP)]

-3.47242

-3.46652

icsd-189436-[B(tP50)]

-3.45024

-3.45023

icsd-162256-[Ga]

-3.42736

-3.42916

icsd-165132-[B28]

-3.41757

-3.42388

icsd-236662-[Sn]

-3.40677

-3.4063

icsd-43251-[S8(Fddd)]

-3.38724

-3.38794

icsd-188336-[(Ca8)xCa2]

-3.37669

-3.37715

icsd-182732-[BN(P1)]

-3.37669

-3.37715

icsd-24892-[N2]

-3.37667

-3.37716

icsd-182587-[Nickeline-NiAs]

-3.30625

-3.30709

icsd-653045-[Se(gamma)]

-3.24308

-3.24303

icsd-616526-[As]

-3.24308

-3.24303

icsd-43211-[Po(alpha)]

-3.24308

-3.24184

icsd-109027-[Sr(HP)]

-3.24308

-3.24184

icsd-181082-[C(P1)]

-3.24308

-3.24184

icsd-62747-[B(hR12)]

-3.21325

-3.21336

icsd-88815-[Graphite(oS16)]

-3.13607

-3.13592

icsd-173517-[Ge(HP)]

-3.12822

-3.11718

icsd-185973-[C3N2]

-2.99382

-2.99718

icsd-88820-[Si(HP)]

-2.87669

-2.87551

icsd-245956-[Ge]

-2.87668

-2.87558

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

-2.64093

-2.64158

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

-2.63894

-2.63949

icsd-167204-[Ge(hP8)]

-2.62829

-2.62831

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

-2.61464

-2.61385

icsd-245950-[Ge(cF136)]

-2.56737

-2.56581

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8144

3.2739

3.2739

2.8749

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

67.2162

5.0049

5.0049

2.6834

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8144

3.2739

3.2739

2.8749

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

138.1899

2.7795

2.7795

20.6539

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.404

2.7813

2.7813

9.1657

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

195.0663

5.7995

5.7995

5.7995

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.7764

2.6098

2.6098

2.6098

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.2198

3.9412

3.9412

3.9412

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7841

3.1341

3.1341

3.1341

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7194

2.7743

2.7743

4.6088

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

151.3

181.3

165.0

0.0

0.0

0.0

181.3

151.3

165.0

0.0

0.0

0.0

165.0

165.0

197.7

0.0

0.0

0.0

0.0

0.0

0.0

60.8

0.0

0.0

0.0

0.0

0.0

0.0

60.8

0.0

0.0

0.0

0.0

0.0

0.0

96.7
Elastic constants [Sn]

1

2

3

4

5

6

287.5

46.1

68.1

0.0

0.0

0.0

46.1

287.5

68.1

0.0

0.0

0.0

68.1

68.1

245.5

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

263.0

69.6

165.0

0.0

0.0

0.0

69.6

263.0

165.0

0.0

0.0

0.0

165.0

165.0

197.7

0.0

0.0

0.0

0.0

0.0

0.0

60.8

0.0

0.0

0.0

0.0

0.0

0.0

60.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

233.1

138.6

126.5

6.0

0.0

0.0

138.6

233.1

126.5

0.0

0.0

0.0

126.5

126.5

246.4

0.0

0.0

0.0

6.0

0.0

0.0

29.5

0.0

0.0

0.0

0.0

0.0

0.0

29.5

6.0

0.0

0.0

0.0

0.0

6.0

47.4
Elastic constants [La]

1

2

3

4

5

6

235.9

141.0

128.0

0.0

0.0

0.0

141.0

235.9

128.0

0.0

0.0

0.0

128.0

128.0

249.0

0.0

0.0

0.0

0.0

0.0

0.0

31.3

0.0

0.0

0.0

0.0

0.0

0.0

31.2

0.0

0.0

0.0

0.0

0.0

0.0

47.6
Elastic constants [diamond]

1

2

3

4

5

6

49.2

68.8

68.8

0.0

0.0

0.0

68.8

49.2

68.8

0.0

0.0

0.0

68.8

68.8

49.2

0.0

0.0

0.0

0.0

0.0

0.0

48.9

0.0

0.0

0.0

0.0

0.0

0.0

48.9

0.0

0.0

0.0

0.0

0.0

0.0

48.9
Elastic constants [sc]

1

2

3

4

5

6

282.6

32.4

32.4

0.0

0.0

0.0

32.4

282.6

32.4

0.0

0.0

0.0

32.4

32.4

282.6

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

200.5

157.5

157.5

0.0

0.0

0.0

157.5

200.5

157.5

0.0

0.0

0.0

157.5

157.5

200.5

0.0

0.0

0.0

0.0

0.0

0.0

58.7

0.0

0.0

0.0

0.0

0.0

0.0

58.7

0.0

0.0

0.0

0.0

0.0

0.0

58.7
Elastic constants [bcc]

1

2

3

4

5

6

155.3

170.9

170.9

0.0

0.0

0.0

170.9

155.3

170.9

0.0

0.0

0.0

170.9

170.9

155.3

0.0

0.0

0.0

0.0

0.0

0.0

81.1

0.0

0.0

0.0

0.0

0.0

0.0

81.1

0.0

0.0

0.0

0.0

0.0

0.0

81.1
Elastic constants [hcp]

1

2

3

4

5

6

230.0

135.2

124.0

0.0

0.0

0.0

135.2

230.0

124.0

0.0

0.0

0.0

124.0

124.0

240.3

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

47.6