polymlp-00093 (Pd-2024-06-05)

Energy distribution

../../../../_images/distribution2649.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred474.png

Equation of state

../../../../_images/polymlp_eos474.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep474.png

Phonon density of states

../../../../_images/polymlp_phonon_dos474.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-639810-[In]

-3.748

-3.74864

icsd-168172-[I(Immm)]

-3.748

-3.74864

icsd-31829-[Graphite(3R)]

-3.748

-3.74858

icsd-52914-[ccp-Cu]

-3.748

-3.74802

icsd-97742-[Sb2Te3]

-3.74799

-3.74732

icsd-57192-[Cs(tP8)]

-3.74799

-3.74865

icsd-236858-[O8]

-3.74799

-3.74829

icsd-248500-[O2(mS4)]

-3.74799

-3.74773

icsd-157920-[IrV]

-3.74798

-3.74854

icsd-189786-[Si(oS16)]

-3.74797

-3.74857

icsd-104296-[Hg(LT)]

-3.74791

-3.74242

icsd-108682-[Pr(hP6)]

-3.7477

-3.74225

icsd-52916-[La]

-3.73268

-3.73359

icsd-161381-[K(HP)]

-3.73268

-3.73359

icsd-31170-[C(P63mc)]

-3.73262

-3.73353

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

-3.73234

-3.73342

icsd-652633-[Sm]

-3.7272

-3.72858

icsd-652876-[hcp-Mg]

-3.71629

-3.71583

icsd-653381-[U]

-3.71629

-3.71581

icsd-31692-[Pu(mP16)]

-3.71628

-3.71612

icsd-189460-[MnP]

-3.71622

-3.7158

icsd-246446-[Bi(III)]

-3.70729

-3.70728

icsd-52412-[Sc]

-3.70728

-3.70747

icsd-105489-[FeB]

-3.70727

-3.70144

icsd-43216-[Sn(tI2)]

-3.70727

-3.70714

icsd-648333-[Pa]

-3.70717

-3.70705

icsd-653719-[Bi]

-3.7071

-3.70734

icsd-76156-[bcc-W]

-3.70351

-3.70482

icsd-656457-[Po(hR1)]

-3.70351

-3.70503

icsd-644520-[N2(epsilon)]

-3.7035

-3.70419

icsd-15535-[O2(hR2)]

-3.7035

-3.70499

icsd-194468-[I2]

-3.7035

-3.70445

icsd-109012-[Li(cI16)]

-3.70343

-3.69801

icsd-248474-[Pu(oF8)]

-3.68073

-3.67926

icsd-30606-[Se(beta)]

-3.67208

-3.67665

icsd-642937-[Mn(cP20)]

-3.65398

-3.64857

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

-3.65369

-3.65251

icsd-280872-[Ta(tP30)]

-3.65366

-3.6524

icsd-76041-[U(beta)]

-3.65311

-3.65314

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

-3.64908

-3.6521

icsd-52501-[Te(mP4)]

-3.64701

-3.64798

icsd-56897-[SmNiSb]

-3.6428

-3.64243

icsd-187431-[CaHg2]

-3.6428

-3.64237

icsd-108326-[Cr3Si]

-3.62776

-3.62642

icsd-653797-[Pu(mS34)]

-3.61716

-3.61943

icsd-27249-[CO]

-3.60327

-3.60143

icsd-26482-[N2(cP8)]

-3.60325

-3.60143

icsd-165725-[Co(tP28)]

-3.59601

-3.59819

icsd-2091-[Se3S5]

-3.57969

-3.57849

icsd-37090-[S6]

-3.55472

-3.55494

icsd-26463-[S12]

-3.55198

-3.55621

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

-3.53015

-3.53079

icsd-56503-[GaSb]

-3.49753

-3.49736

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

-3.49751

-3.4963

icsd-162242-[Ca(III)]

-3.49751

-3.49574

icsd-609832-[P(black)]

-3.49407

-3.49312

icsd-28540-[H2]

-3.49375

-3.4929

icsd-193439-[Graphite(2H)]

-3.49374

-3.49275

icsd-43539-[Ga(Cmcm)]

-3.49032

-3.49754

icsd-42679-[Sb(mP4)]

-3.47859

-3.47704

icsd-109018-[Cs(HP)]

-3.47359

-3.46652

icsd-189436-[B(tP50)]

-3.44918

-3.45023

icsd-162256-[Ga]

-3.42515

-3.42916

icsd-165132-[B28]

-3.42141

-3.42388

icsd-236662-[Sn]

-3.4068

-3.4063

icsd-43251-[S8(Fddd)]

-3.38701

-3.38794

icsd-182732-[BN(P1)]

-3.37576

-3.37715

icsd-188336-[(Ca8)xCa2]

-3.37576

-3.37715

icsd-24892-[N2]

-3.37573

-3.37716

icsd-182587-[Nickeline-NiAs]

-3.30626

-3.30709

icsd-653045-[Se(gamma)]

-3.24306

-3.24303

icsd-616526-[As]

-3.24306

-3.24303

icsd-43211-[Po(alpha)]

-3.24305

-3.24184

icsd-109027-[Sr(HP)]

-3.24305

-3.24184

icsd-181082-[C(P1)]

-3.24305

-3.24184

icsd-62747-[B(hR12)]

-3.21354

-3.21336

icsd-173517-[Ge(HP)]

-3.13792

-3.11718

icsd-88815-[Graphite(oS16)]

-3.13361

-3.13592

icsd-185973-[C3N2]

-2.99539

-2.99718

icsd-88820-[Si(HP)]

-2.87749

-2.87551

icsd-245956-[Ge]

-2.87735

-2.87558

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

-2.63828

-2.63949

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

-2.63803

-2.64158

icsd-167204-[Ge(hP8)]

-2.62935

-2.62831

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

-2.6171

-2.61385

icsd-245950-[Ge(cF136)]

-2.567

-2.56581

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8162

3.2739

3.2739

2.8751

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

67.3286

5.0097

5.0097

2.6827

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8162

3.2739

3.2739

2.8751

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

138.1984

2.7797

2.7797

20.6523

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.3881

2.7815

2.7815

9.1624

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

194.935

5.7982

5.7982

5.7982

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.7643

2.6093

2.6093

2.6093

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.2936

3.9428

3.9428

3.9428

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7891

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

30.7267

2.7764

2.7764

4.6029

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

151.0

187.5

161.9

0.0

0.0

0.0

187.5

151.0

161.9

0.0

0.0

0.0

161.9

161.9

199.4

0.0

0.0

0.0

0.0

0.0

0.0

65.6

0.0

0.0

0.0

0.0

0.0

0.0

65.6

0.0

0.0

0.0

0.0

0.0

0.0

100.6
Elastic constants [Sn]

1

2

3

4

5

6

273.9

41.5

78.1

0.0

0.0

0.0

41.5

273.9

78.1

0.0

0.0

0.0

78.1

78.1

262.3

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

269.6

68.9

161.9

0.0

0.0

0.0

68.9

269.6

161.9

0.0

0.0

0.0

161.9

161.9

199.4

0.0

0.0

0.0

0.0

0.0

0.0

65.7

0.0

0.0

0.0

0.0

0.0

0.0

65.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

235.8

130.2

109.1

8.0

0.0

0.0

130.2

235.8

109.1

0.0

0.0

0.0

109.1

109.1

251.1

0.1

0.0

0.0

8.0

0.0

0.1

34.6

0.0

0.0

0.0

0.0

0.0

0.0

34.5

8.0

0.0

0.0

0.0

0.0

8.0

53.2
Elastic constants [La]

1

2

3

4

5

6

234.8

128.6

108.4

0.0

0.0

0.0

128.6

234.8

108.4

0.0

0.0

0.0

108.4

108.4

251.4

0.0

0.0

0.0

0.0

0.0

0.0

36.3

0.0

0.0

0.0

0.0

0.0

0.0

36.3

0.0

0.0

0.0

0.0

0.0

0.0

53.5
Elastic constants [diamond]

1

2

3

4

5

6

25.8

61.2

61.2

0.0

0.0

0.0

61.2

25.8

61.2

0.0

0.0

0.0

61.2

61.2

25.8

0.0

0.0

0.0

0.0

0.0

0.0

46.6

0.0

0.0

0.0

0.0

0.0

0.0

46.6

0.0

0.0

0.0

0.0

0.0

0.0

46.6
Elastic constants [sc]

1

2

3

4

5

6

254.7

41.9

41.9

0.0

0.0

0.0

41.9

254.7

41.9

0.0

0.0

0.0

41.9

41.9

254.7

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

179.9

135.8

135.8

0.0

0.0

0.0

135.8

179.9

135.8

0.0

0.0

0.0

135.8

135.8

179.9

0.0

0.0

0.0

0.0

0.0

0.0

69.2

0.0

0.0

0.0

0.0

0.0

0.0

69.2

0.0

0.0

0.0

0.0

0.0

0.0

69.2
Elastic constants [bcc]

1

2

3

4

5

6

147.5

168.0

168.0

0.0

0.0

0.0

168.0

147.5

168.0

0.0

0.0

0.0

168.0

168.0

147.5

0.0

0.0

0.0

0.0

0.0

0.0

77.5

0.0

0.0

0.0

0.0

0.0

0.0

77.5

0.0

0.0

0.0

0.0

0.0

0.0

77.5
Elastic constants [hcp]

1

2

3

4

5

6

238.2

133.5

110.3

0.0

0.0

0.0

133.5

238.2

110.3

0.0

0.0

0.0

110.3

110.3

247.2

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

52.7