polymlp-00065 (Pd-2024-06-05)

Energy distribution

../../../../_images/distribution2645.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred470.png

Equation of state

../../../../_images/polymlp_eos470.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep470.png

Phonon density of states

../../../../_images/polymlp_phonon_dos470.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.74766

-3.74802

icsd-57192-[Cs(tP8)]

-3.74766

-3.74865

icsd-31829-[Graphite(3R)]

-3.74765

-3.74858

icsd-639810-[In]

-3.74765

-3.74864

icsd-168172-[I(Immm)]

-3.74765

-3.74864

icsd-157920-[IrV]

-3.74765

-3.74854

icsd-189786-[Si(oS16)]

-3.74765

-3.74857

icsd-248500-[O2(mS4)]

-3.74765

-3.74773

icsd-236858-[O8]

-3.74765

-3.74829

icsd-104296-[Hg(LT)]

-3.74764

-3.74242

icsd-97742-[Sb2Te3]

-3.74764

-3.74732

icsd-108682-[Pr(hP6)]

-3.74745

-3.74225

icsd-52916-[La]

-3.73279

-3.73359

icsd-161381-[K(HP)]

-3.73279

-3.73359

icsd-31170-[C(P63mc)]

-3.73273

-3.73353

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

-3.73211

-3.73342

icsd-652633-[Sm]

-3.72664

-3.72858

icsd-652876-[hcp-Mg]

-3.71544

-3.71583

icsd-653381-[U]

-3.71543

-3.71581

icsd-31692-[Pu(mP16)]

-3.71543

-3.71612

icsd-189460-[MnP]

-3.71539

-3.7158

icsd-246446-[Bi(III)]

-3.70727

-3.70728

icsd-52412-[Sc]

-3.70726

-3.70747

icsd-43216-[Sn(tI2)]

-3.70726

-3.70714

icsd-105489-[FeB]

-3.70725

-3.70144

icsd-648333-[Pa]

-3.70719

-3.70705

icsd-653719-[Bi]

-3.70715

-3.70734

icsd-76156-[bcc-W]

-3.7038

-3.70482

icsd-656457-[Po(hR1)]

-3.7038

-3.70503

icsd-15535-[O2(hR2)]

-3.7038

-3.70499

icsd-644520-[N2(epsilon)]

-3.7038

-3.70419

icsd-194468-[I2]

-3.70379

-3.70445

icsd-109012-[Li(cI16)]

-3.70374

-3.69801

icsd-248474-[Pu(oF8)]

-3.6785

-3.67926

icsd-30606-[Se(beta)]

-3.67412

-3.67665

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

-3.6524

-3.65251

icsd-280872-[Ta(tP30)]

-3.65234

-3.6524

icsd-76041-[U(beta)]

-3.65203

-3.65314

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

-3.65154

-3.6521

icsd-642937-[Mn(cP20)]

-3.65151

-3.64857

icsd-52501-[Te(mP4)]

-3.64772

-3.64798

icsd-56897-[SmNiSb]

-3.64278

-3.64243

icsd-187431-[CaHg2]

-3.64277

-3.64237

icsd-108326-[Cr3Si]

-3.6272

-3.62642

icsd-653797-[Pu(mS34)]

-3.61664

-3.61943

icsd-26482-[N2(cP8)]

-3.60247

-3.60143

icsd-27249-[CO]

-3.60247

-3.60143

icsd-165725-[Co(tP28)]

-3.59768

-3.59819

icsd-2091-[Se3S5]

-3.57819

-3.57849

icsd-37090-[S6]

-3.55492

-3.55494

icsd-26463-[S12]

-3.55173

-3.55621

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

-3.53079

-3.53079

icsd-43539-[Ga(Cmcm)]

-3.49717

-3.49754

icsd-56503-[GaSb]

-3.49714

-3.49736

icsd-162242-[Ca(III)]

-3.49714

-3.49574

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

-3.49714

-3.4963

icsd-28540-[H2]

-3.49329

-3.4929

icsd-193439-[Graphite(2H)]

-3.49327

-3.49275

icsd-609832-[P(black)]

-3.49317

-3.49312

icsd-42679-[Sb(mP4)]

-3.47773

-3.47704

icsd-109018-[Cs(HP)]

-3.47214

-3.46652

icsd-189436-[B(tP50)]

-3.45041

-3.45023

icsd-162256-[Ga]

-3.4275

-3.42916

icsd-165132-[B28]

-3.41993

-3.42388

icsd-236662-[Sn]

-3.40709

-3.4063

icsd-43251-[S8(Fddd)]

-3.38757

-3.38794

icsd-182732-[BN(P1)]

-3.37693

-3.37715

icsd-188336-[(Ca8)xCa2]

-3.37693

-3.37715

icsd-24892-[N2]

-3.37692

-3.37716

icsd-182587-[Nickeline-NiAs]

-3.30665

-3.30709

icsd-653045-[Se(gamma)]

-3.2431

-3.24303

icsd-616526-[As]

-3.2431

-3.24303

icsd-43211-[Po(alpha)]

-3.24309

-3.24184

icsd-109027-[Sr(HP)]

-3.24309

-3.24184

icsd-181082-[C(P1)]

-3.24309

-3.24184

icsd-62747-[B(hR12)]

-3.21341

-3.21336

icsd-88815-[Graphite(oS16)]

-3.13566

-3.13592

icsd-173517-[Ge(HP)]

-3.12561

-3.11718

icsd-185973-[C3N2]

-2.99462

-2.99718

icsd-88820-[Si(HP)]

-2.87682

-2.87551

icsd-245956-[Ge]

-2.87673

-2.87558

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

-2.64112

-2.64158

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

-2.63934

-2.63949

icsd-167204-[Ge(hP8)]

-2.62858

-2.62831

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

-2.61419

-2.61385

icsd-245950-[Ge(cF136)]

-2.56663

-2.56581

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8216

3.2753

3.2753

2.8731

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

67.2633

5.0038

5.0038

2.6865

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8216

3.2753

3.2753

2.8731

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

138.1002

2.7775

2.7775

20.671

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.3265

2.7806

2.7806

9.1587

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

195.0651

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

17.7715

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

61.127

3.9392

3.9392

3.9392

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7861

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

30.7251

2.7706

2.7706

4.6218

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

155.4

187.3

169.0

0.0

0.0

0.0

187.3

155.4

169.0

0.0

0.0

0.0

169.0

169.0

201.3

0.0

0.0

0.0

0.0

0.0

0.0

60.6

0.0

0.0

0.0

0.0

0.0

0.0

60.6

0.0

0.0

0.0

0.0

0.0

0.0

97.9
Elastic constants [Sn]

1

2

3

4

5

6

296.3

43.6

79.7

0.0

0.0

0.0

43.6

296.3

79.7

0.0

0.0

0.0

79.7

79.7

260.0

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

0.0
Elastic constants [Bi]

1

2

3

4

5

6

269.2

73.5

169.0

0.0

0.0

0.0

73.5

269.2

169.0

0.0

0.0

0.0

169.0

169.0

201.3

0.0

0.0

0.0

0.0

0.0

0.0

60.6

0.0

0.0

0.0

0.0

0.0

0.0

60.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

231.4

132.1

113.7

7.0

0.0

0.0

132.1

231.4

113.7

0.0

0.0

0.0

113.7

113.7

241.7

0.1

0.0

0.0

7.0

0.0

0.1

30.7

0.0

0.0

0.0

0.0

0.0

0.0

30.7

7.0

0.0

0.0

0.0

0.0

7.0

50.0
Elastic constants [La]

1

2

3

4

5

6

232.7

133.7

118.2

0.0

0.0

0.0

133.7

232.7

118.2

0.0

0.0

0.0

118.2

118.2

250.2

0.0

0.0

0.0

0.0

0.0

0.0

32.9

0.0

0.0

0.0

0.0

0.0

0.0

32.8

0.0

0.0

0.0

0.0

0.0

0.0

49.8
Elastic constants [diamond]

1

2

3

4

5

6

43.5

65.4

65.4

0.0

0.0

0.0

65.4

43.5

65.4

0.0

0.0

0.0

65.4

65.4

43.5

0.0

0.0

0.0

0.0

0.0

0.0

47.8

0.0

0.0

0.0

0.0

0.0

0.0

47.8

0.0

0.0

0.0

0.0

0.0

0.0

47.8
Elastic constants [sc]

1

2

3

4

5

6

289.7

35.7

35.7

0.0

0.0

0.0

35.7

289.7

35.7

0.0

0.0

0.0

35.7

35.7

289.7

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

182.1

143.3

143.3

0.0

0.0

0.0

143.3

182.1

143.3

0.0

0.0

0.0

143.3

143.3

182.1

0.0

0.0

0.0

0.0

0.0

0.0

61.2

0.0

0.0

0.0

0.0

0.0

0.0

61.2

0.0

0.0

0.0

0.0

0.0

0.0

61.2
Elastic constants [bcc]

1

2

3

4

5

6

156.3

174.5

174.5

0.0

0.0

0.0

174.5

156.3

174.5

0.0

0.0

0.0

174.5

174.5

156.3

0.0

0.0

0.0

0.0

0.0

0.0

80.7

0.0

0.0

0.0

0.0

0.0

0.0

80.7

0.0

0.0

0.0

0.0

0.0

0.0

80.7
Elastic constants [hcp]

1

2

3

4

5

6

234.1

131.8

108.1

0.0

0.0

0.0

131.8

234.1

108.1

0.0

0.0

0.0

108.1

108.1

224.3

0.0

0.0

0.0

0.0

0.0

0.0

27.5

0.0

0.0

0.0

0.0

0.0

0.0

27.5

0.0

0.0

0.0

0.0

0.0

0.0

51.5