polymlp-00097 (Nb-2024-06-05)

Energy distribution

../../../../_images/distribution2586.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred411.png

Equation of state

../../../../_images/polymlp_eos411.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep411.png

Phonon density of states

../../../../_images/polymlp_phonon_dos411.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

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

-6.92727

-6.92643

icsd-97742-[Sb2Te3]

-6.92721

-6.92593

icsd-236858-[O8]

-6.92721

-6.92642

icsd-31692-[Pu(mP16)]

-6.92721

-6.92655

icsd-656457-[Po(hR1)]

-6.92721

-6.92619

icsd-31829-[Graphite(3R)]

-6.92721

-6.92661

icsd-76156-[bcc-W]

-6.92721

-6.92575

icsd-246446-[Bi(III)]

-6.92721

-6.92576

icsd-648333-[Pa]

-6.92721

-6.92576

icsd-161381-[K(HP)]

-6.92721

-6.92632

icsd-157920-[IrV]

-6.9272

-6.92648

icsd-2091-[Se3S5]

-6.9272

-6.92646

icsd-43216-[Sn(tI2)]

-6.9272

-6.92575

icsd-52412-[Sc]

-6.92719

-6.92617

icsd-644520-[N2(epsilon)]

-6.92719

-6.92665

icsd-194468-[I2]

-6.92718

-6.92632

icsd-105489-[FeB]

-6.92703

-6.93372

icsd-109012-[Li(cI16)]

-6.92703

-6.93392

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

-6.83966

-6.84531

icsd-76041-[U(beta)]

-6.83961

-6.84536

icsd-280872-[Ta(tP30)]

-6.83955

-6.84526

icsd-108326-[Cr3Si]

-6.82614

-6.82297

icsd-30606-[Se(beta)]

-6.80982

-6.81572

icsd-57192-[Cs(tP8)]

-6.80402

-6.81179

icsd-52501-[Te(mP4)]

-6.79878

-6.80081

icsd-189786-[Si(oS16)]

-6.79867

-6.80082

icsd-248474-[Pu(oF8)]

-6.78443

-6.78252

icsd-639810-[In]

-6.78404

-6.78491

icsd-168172-[I(Immm)]

-6.78403

-6.78491

icsd-248500-[O2(mS4)]

-6.78402

-6.78464

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

-6.76108

-6.76221

icsd-52916-[La]

-6.74187

-6.73625

icsd-653797-[Pu(mS34)]

-6.74134

-6.74448

icsd-653381-[U]

-6.73179

-6.73328

icsd-189460-[MnP]

-6.73179

-6.73253

icsd-31170-[C(P63mc)]

-6.72778

-6.73036

icsd-56897-[SmNiSb]

-6.72634

-6.72747

icsd-187431-[CaHg2]

-6.72632

-6.72747

icsd-165725-[Co(tP28)]

-6.71739

-6.72228

icsd-642937-[Mn(cP20)]

-6.71406

-6.7157

icsd-653045-[Se(gamma)]

-6.66406

-6.66126

icsd-616526-[As]

-6.66405

-6.66128

icsd-108682-[Pr(hP6)]

-6.66372

-6.66768

icsd-104296-[Hg(LT)]

-6.66371

-6.6677

icsd-182587-[Nickeline-NiAs]

-6.65643

-6.64561

icsd-652633-[Sm]

-6.63811

-6.63769

icsd-652876-[hcp-Mg]

-6.63752

-6.63255

icsd-26482-[N2(cP8)]

-6.6262

-6.62701

icsd-27249-[CO]

-6.62608

-6.62709

icsd-245956-[Ge]

-6.61573

-6.6244

icsd-52914-[ccp-Cu]

-6.60858

-6.60716

icsd-193439-[Graphite(2H)]

-6.60381

-6.60586

icsd-609832-[P(black)]

-6.58688

-6.58687

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

-6.58684

-6.58691

icsd-24892-[N2]

-6.58681

-6.58691

icsd-26463-[S12]

-6.57456

-6.5887

icsd-188336-[(Ca8)xCa2]

-6.54926

-6.55045

icsd-43539-[Ga(Cmcm)]

-6.53545

-6.53741

icsd-37090-[S6]

-6.51598

-6.52462

icsd-43251-[S8(Fddd)]

-6.50059

-6.50048

icsd-173517-[Ge(HP)]

-6.47798

-6.47601

icsd-189436-[B(tP50)]

-6.44627

-6.4441

icsd-165132-[B28]

-6.43426

-6.44663

icsd-28540-[H2]

-6.36089

-6.3587

icsd-236662-[Sn]

-6.33209

-6.32878

icsd-56503-[GaSb]

-6.33209

-6.32883

icsd-653719-[Bi]

-6.33197

-6.3288

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

-6.31453

-6.31696

icsd-162242-[Ca(III)]

-6.31453

-6.31791

icsd-109018-[Cs(HP)]

-6.28489

-6.29378

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

-6.28282

-6.28168

icsd-162256-[Ga]

-6.24309

-6.24588

icsd-43211-[Po(alpha)]

-5.94642

-5.9507

icsd-88815-[Graphite(oS16)]

-5.94642

-5.94859

icsd-109027-[Sr(HP)]

-5.94642

-5.95069

icsd-181082-[C(P1)]

-5.94642

-5.9507

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

-5.94641

-5.9507

icsd-182732-[BN(P1)]

-5.94641

-5.9507

icsd-62747-[B(hR12)]

-5.93635

-5.93846

icsd-245950-[Ge(cF136)]

-5.67554

-5.67508

icsd-185973-[C3N2]

-5.56634

-5.56378

icsd-167204-[Ge(hP8)]

-4.39386

-4.39063

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

-4.38848

-4.38998

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.5133

3.3175

3.3175

3.3175

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.4833

5.2191

5.2191

2.8446

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.4833

5.2191

5.2191

2.8446

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

169.1274

2.8756

2.8756

23.6176

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

149.49

2.6991

5.6195

9.8557

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

210.636

5.9499

5.9499

5.9499

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.3065

2.7282

2.7282

2.7282

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.4972

4.2265

4.2265

4.2265

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.5133

3.3175

3.3175

3.3175

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

72.9231

3.3188

4.5238

4.8572

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

230.3

144.3

144.3

0.0

0.0

0.0

144.3

230.3

144.3

0.0

0.0

0.0

144.3

144.3

230.3

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 [Sn]

1

2

3

4

5

6

270.2

69.9

112.2

0.0

0.0

0.0

69.9

270.2

112.2

0.0

0.0

0.0

112.2

112.2

362.3

0.0

0.0

0.0

0.0

0.0

0.0

49.7

0.0

0.0

0.0

0.0

0.0

0.0

49.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

257.4

79.6

146.3

0.0

1.8

0.0

79.6

270.2

102.5

0.0

0.0

0.0

146.3

102.5

307.0

0.0

0.0

0.0

0.0

0.0

0.0

22.6

0.0

0.0

1.8

0.0

0.0

0.0

85.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

124.5

227.5

118.9

7.7

0.0

0.0

227.5

124.5

118.9

0.0

0.0

0.0

118.9

118.9

282.5

0.0

0.0

0.0

7.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

7.6

0.0

0.0

0.0

0.0

7.6

0.0
Elastic constants [La]

1

2

3

4

5

6

316.2

103.2

136.6

0.0

0.0

0.0

103.2

234.0

167.3

0.0

0.0

0.0

136.6

167.3

225.9

0.0

0.0

0.0

0.0

0.0

0.0

42.5

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
Elastic constants [diamond]

1

2

3

4

5

6

12.4

95.7

95.7

0.0

0.0

0.0

95.7

12.4

95.7

0.0

0.0

0.0

95.7

95.7

12.4

0.0

0.0

0.0

0.0

0.0

0.0

9.9

0.0

0.0

0.0

0.0

0.0

0.0

9.9

0.0

0.0

0.0

0.0

0.0

0.0

9.9
Elastic constants [sc]

1

2

3

4

5

6

315.5

55.6

55.6

0.0

0.0

0.0

55.6

315.5

55.6

0.0

0.0

0.0

55.6

55.6

315.5

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 [fcc]

1

2

3

4

5

6

38.8

240.3

240.3

0.0

0.0

0.0

240.3

38.8

240.3

0.0

0.0

0.0

240.3

240.3

38.8

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 [bcc]

1

2

3

4

5

6

230.3

144.3

144.3

0.0

0.0

0.0

144.3

230.3

144.3

0.0

0.0

0.0

144.3

144.3

230.3

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 [hcp]

1

2

3

4

5

6

236.6

141.9

147.4

0.0

0.0

0.0

141.9

205.6

173.3

0.0

0.0

0.0

147.4

173.3

232.1

0.0

0.0

0.0

0.0

0.0

0.0

51.1

0.0

0.0

0.0

0.0

0.0

0.0

9.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0