polymlp-00096 (Pd-2024-06-05)

Energy distribution

../../../../_images/distribution2650.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred475.png

Equation of state

../../../../_images/polymlp_eos475.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep475.png

Phonon density of states

../../../../_images/polymlp_phonon_dos475.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-639810-[In]

-3.74791

-3.74864

icsd-168172-[I(Immm)]

-3.74791

-3.74864

icsd-31829-[Graphite(3R)]

-3.74791

-3.74858

icsd-97742-[Sb2Te3]

-3.7479

-3.74732

icsd-52914-[ccp-Cu]

-3.7479

-3.74802

icsd-236858-[O8]

-3.7479

-3.74829

icsd-248500-[O2(mS4)]

-3.7479

-3.74773

icsd-57192-[Cs(tP8)]

-3.7479

-3.74865

icsd-157920-[IrV]

-3.74788

-3.74854

icsd-189786-[Si(oS16)]

-3.74787

-3.74857

icsd-104296-[Hg(LT)]

-3.74779

-3.74242

icsd-108682-[Pr(hP6)]

-3.74758

-3.74225

icsd-52916-[La]

-3.73265

-3.73359

icsd-161381-[K(HP)]

-3.73264

-3.73359

icsd-31170-[C(P63mc)]

-3.73259

-3.73353

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

-3.73243

-3.73342

icsd-652633-[Sm]

-3.72729

-3.72858

icsd-653381-[U]

-3.71644

-3.71581

icsd-652876-[hcp-Mg]

-3.71643

-3.71583

icsd-31692-[Pu(mP16)]

-3.71643

-3.71612

icsd-189460-[MnP]

-3.71637

-3.7158

icsd-246446-[Bi(III)]

-3.70745

-3.70728

icsd-52412-[Sc]

-3.70743

-3.70747

icsd-105489-[FeB]

-3.70743

-3.70144

icsd-43216-[Sn(tI2)]

-3.70743

-3.70714

icsd-648333-[Pa]

-3.70731

-3.70705

icsd-653719-[Bi]

-3.70725

-3.70734

icsd-76156-[bcc-W]

-3.70349

-3.70482

icsd-656457-[Po(hR1)]

-3.70349

-3.70503

icsd-644520-[N2(epsilon)]

-3.70349

-3.70419

icsd-15535-[O2(hR2)]

-3.70348

-3.70499

icsd-194468-[I2]

-3.70348

-3.70445

icsd-109012-[Li(cI16)]

-3.70341

-3.69801

icsd-248474-[Pu(oF8)]

-3.68081

-3.67926

icsd-30606-[Se(beta)]

-3.67277

-3.67665

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

-3.65385

-3.65251

icsd-280872-[Ta(tP30)]

-3.65381

-3.6524

icsd-642937-[Mn(cP20)]

-3.65375

-3.64857

icsd-76041-[U(beta)]

-3.65319

-3.65314

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

-3.64893

-3.6521

icsd-52501-[Te(mP4)]

-3.64768

-3.64798

icsd-56897-[SmNiSb]

-3.64292

-3.64243

icsd-187431-[CaHg2]

-3.64291

-3.64237

icsd-108326-[Cr3Si]

-3.62752

-3.62642

icsd-653797-[Pu(mS34)]

-3.61639

-3.61943

icsd-27249-[CO]

-3.60323

-3.60143

icsd-26482-[N2(cP8)]

-3.60321

-3.60143

icsd-165725-[Co(tP28)]

-3.59624

-3.59819

icsd-2091-[Se3S5]

-3.57831

-3.57849

icsd-37090-[S6]

-3.55849

-3.55494

icsd-26463-[S12]

-3.5549

-3.55621

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

-3.53055

-3.53079

icsd-56503-[GaSb]

-3.49742

-3.49736

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

-3.4974

-3.4963

icsd-162242-[Ca(III)]

-3.4974

-3.49574

icsd-609832-[P(black)]

-3.49401

-3.49312

icsd-193439-[Graphite(2H)]

-3.49373

-3.49275

icsd-28540-[H2]

-3.49373

-3.4929

icsd-43539-[Ga(Cmcm)]

-3.49185

-3.49754

icsd-42679-[Sb(mP4)]

-3.47811

-3.47704

icsd-109018-[Cs(HP)]

-3.47355

-3.46652

icsd-189436-[B(tP50)]

-3.45011

-3.45023

icsd-165132-[B28]

-3.42526

-3.42388

icsd-162256-[Ga]

-3.42494

-3.42916

icsd-236662-[Sn]

-3.40706

-3.4063

icsd-43251-[S8(Fddd)]

-3.38723

-3.38794

icsd-188336-[(Ca8)xCa2]

-3.37596

-3.37715

icsd-182732-[BN(P1)]

-3.37596

-3.37715

icsd-24892-[N2]

-3.37593

-3.37716

icsd-182587-[Nickeline-NiAs]

-3.30629

-3.30709

icsd-653045-[Se(gamma)]

-3.24314

-3.24303

icsd-616526-[As]

-3.24314

-3.24303

icsd-43211-[Po(alpha)]

-3.24313

-3.24184

icsd-109027-[Sr(HP)]

-3.24313

-3.24184

icsd-181082-[C(P1)]

-3.24313

-3.24184

icsd-62747-[B(hR12)]

-3.21311

-3.21336

icsd-173517-[Ge(HP)]

-3.13602

-3.11718

icsd-88815-[Graphite(oS16)]

-3.13445

-3.13592

icsd-185973-[C3N2]

-2.99568

-2.99718

icsd-88820-[Si(HP)]

-2.87677

-2.87551

icsd-245956-[Ge]

-2.87666

-2.87558

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

-2.63851

-2.64158

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

-2.63818

-2.63949

icsd-167204-[Ge(hP8)]

-2.62882

-2.62831

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

-2.61746

-2.61385

icsd-245950-[Ge(cF136)]

-2.56723

-2.56581

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8154

3.273

3.273

2.8766

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

67.3166

5.0088

5.0088

2.6832

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.8154

3.273

3.273

2.8766

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

138.1878

2.7812

2.7812

20.6295

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.3868

2.7827

2.7827

9.1542

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

194.1086

5.79

5.79

5.79

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.7668

2.6094

2.6094

2.6094

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.3527

3.9441

3.9441

3.9441

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.7903

3.1343

3.1343

3.1343

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

30.729

2.7779

2.7779

4.5983

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

151.6

185.3

161.6

0.0

0.0

0.0

185.3

151.6

161.6

0.0

0.0

0.0

161.6

161.6

197.1

0.0

0.0

0.0

0.0

0.0

0.0

63.3

0.0

0.0

0.0

0.0

0.0

0.0

63.3

0.0

0.0

0.0

0.0

0.0

0.0

97.9
Elastic constants [Sn]

1

2

3

4

5

6

287.6

41.6

76.9

0.0

0.0

0.0

41.6

287.6

76.9

0.0

0.0

0.0

76.9

76.9

272.6

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

266.0

70.9

161.6

0.0

0.0

0.0

70.9

266.0

161.6

0.0

0.0

0.0

161.6

161.6

197.1

0.0

0.0

0.0

0.0

0.0

0.0

63.3

0.0

0.0

0.0

0.0

0.0

0.0

63.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

233.5

129.1

113.3

7.6

0.0

0.0

129.1

233.5

113.3

0.0

0.0

0.0

113.3

113.3

246.6

0.0

0.0

0.0

7.6

0.0

0.0

33.6

0.0

0.0

0.0

0.0

0.0

0.0

33.6

7.6

0.0

0.0

0.0

0.0

7.6

52.2
Elastic constants [La]

1

2

3

4

5

6

231.7

127.1

110.8

0.0

0.0

0.0

127.1

231.7

110.8

0.0

0.0

0.0

110.8

110.8

244.7

0.0

0.0

0.0

0.0

0.0

0.0

34.6

0.0

0.0

0.0

0.0

0.0

0.0

34.6

0.0

0.0

0.0

0.0

0.0

0.0

52.3
Elastic constants [diamond]

1

2

3

4

5

6

34.9

65.8

65.8

0.0

0.0

0.0

65.8

34.9

65.8

0.0

0.0

0.0

65.8

65.8

34.9

0.0

0.0

0.0

0.0

0.0

0.0

49.1

0.0

0.0

0.0

0.0

0.0

0.0

49.1

0.0

0.0

0.0

0.0

0.0

0.0

49.1
Elastic constants [sc]

1

2

3

4

5

6

259.9

40.5

40.5

0.0

0.0

0.0

40.5

259.9

40.5

0.0

0.0

0.0

40.5

40.5

259.9

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 [fcc]

1

2

3

4

5

6

177.1

134.7

134.7

0.0

0.0

0.0

134.7

177.1

134.7

0.0

0.0

0.0

134.7

134.7

177.1

0.0

0.0

0.0

0.0

0.0

0.0

67.0

0.0

0.0

0.0

0.0

0.0

0.0

67.0

0.0

0.0

0.0

0.0

0.0

0.0

67.0
Elastic constants [bcc]

1

2

3

4

5

6

151.1

171.3

171.3

0.0

0.0

0.0

171.3

151.1

171.3

0.0

0.0

0.0

171.3

171.3

151.1

0.0

0.0

0.0

0.0

0.0

0.0

77.4

0.0

0.0

0.0

0.0

0.0

0.0

77.4

0.0

0.0

0.0

0.0

0.0

0.0

77.4
Elastic constants [hcp]

1

2

3

4

5

6

237.6

133.2

117.7

0.0

0.0

0.0

133.2

237.6

117.7

0.0

0.0

0.0

117.7

117.7

247.1

0.0

0.0

0.0

0.0

0.0

0.0

31.4

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

52.2