polymlp-00280-hybrid-0006 (Mo-2024-06-11-hybrid)

Energy distribution

../../../../_images/distribution2575.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred400.png

Equation of state

../../../../_images/polymlp_eos400.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep400.png

Phonon density of states

../../../../_images/polymlp_phonon_dos400.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-6.35637

-6.35556

icsd-648333-[Pa]

-6.35637

-6.35556

icsd-43216-[Sn(tI2)]

-6.35637

-6.35556

icsd-246446-[Bi(III)]

-6.35637

-6.35556

icsd-157920-[IrV]

-6.35637

-6.35556

icsd-194468-[I2]

-6.35636

-6.35642

icsd-31829-[Graphite(3R)]

-6.35636

-6.35566

icsd-644520-[N2(epsilon)]

-6.35636

-6.35745

icsd-656457-[Po(hR1)]

-6.35636

-6.35568

icsd-52412-[Sc]

-6.35635

-6.35641

icsd-97742-[Sb2Te3]

-6.35635

-6.35532

icsd-31692-[Pu(mP16)]

-6.35634

-6.35594

icsd-109012-[Li(cI16)]

-6.35627

-6.36074

icsd-105489-[FeB]

-6.35625

-6.36097

icsd-108326-[Cr3Si]

-6.26804

-6.26901

icsd-30606-[Se(beta)]

-6.1991

-6.20598

icsd-76041-[U(beta)]

-6.18941

-6.18967

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

-6.18924

-6.18966

icsd-280872-[Ta(tP30)]

-6.18924

-6.18965

icsd-189786-[Si(oS16)]

-6.1339

-6.13875

icsd-52501-[Te(mP4)]

-6.13388

-6.13847

icsd-248474-[Pu(oF8)]

-6.13065

-6.1331

icsd-57192-[Cs(tP8)]

-6.12733

-6.12375

icsd-2091-[Se3S5]

-6.12631

-6.12609

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

-6.08585

-6.08647

icsd-653797-[Pu(mS34)]

-6.0854

-6.08846

icsd-165725-[Co(tP28)]

-6.06467

-6.06914

icsd-642937-[Mn(cP20)]

-6.03723

-6.041

icsd-639810-[In]

-6.03232

-6.03372

icsd-168172-[I(Immm)]

-6.03232

-6.03373

icsd-248500-[O2(mS4)]

-6.0323

-6.03254

icsd-26482-[N2(cP8)]

-6.0291

-6.0313

icsd-245956-[Ge]

-6.02909

-6.03124

icsd-27249-[CO]

-6.02908

-6.03129

icsd-652876-[hcp-Mg]

-6.00021

-5.99735

icsd-653381-[U]

-6.00021

-5.99735

icsd-236858-[O8]

-5.98716

-5.98831

icsd-616526-[As]

-5.98711

-5.98798

icsd-653045-[Se(gamma)]

-5.98705

-5.98792

icsd-104296-[Hg(LT)]

-5.98704

-5.9916

icsd-108682-[Pr(hP6)]

-5.98702

-5.99165

icsd-187431-[CaHg2]

-5.96181

-5.96225

icsd-56897-[SmNiSb]

-5.96181

-5.96225

icsd-52914-[ccp-Cu]

-5.92207

-5.92394

icsd-161381-[K(HP)]

-5.92189

-5.92426

icsd-652633-[Sm]

-5.91988

-5.92066

icsd-37090-[S6]

-5.90951

-5.90747

icsd-52916-[La]

-5.9035

-5.90112

icsd-165132-[B28]

-5.89456

-5.88533

icsd-609832-[P(black)]

-5.82348

-5.82498

icsd-188336-[(Ca8)xCa2]

-5.82348

-5.82498

icsd-42679-[Sb(mP4)]

-5.82347

-5.82394

icsd-43251-[S8(Fddd)]

-5.78337

-5.78334

icsd-43539-[Ga(Cmcm)]

-5.74583

-5.74741

icsd-189460-[MnP]

-5.74266

-5.74291

icsd-189436-[B(tP50)]

-5.70191

-5.7039

icsd-26463-[S12]

-5.69685

-5.7003

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

-5.68853

-5.69039

icsd-15535-[O2(hR2)]

-5.64183

-5.64276

icsd-173517-[Ge(HP)]

-5.63557

-5.63765

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

-5.63292

-5.63417

icsd-24892-[N2]

-5.63237

-5.63345

icsd-56503-[GaSb]

-5.54001

-5.54007

icsd-236662-[Sn]

-5.54001

-5.54006

icsd-653719-[Bi]

-5.53888

-5.5398

icsd-109018-[Cs(HP)]

-5.53695

-5.54151

icsd-162242-[Ca(III)]

-5.52289

-5.52431

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

-5.50267

-5.50067

icsd-162256-[Ga]

-5.44242

-5.44368

icsd-62747-[B(hR12)]

-5.42415

-5.42605

icsd-182587-[Nickeline-NiAs]

-5.3757

-5.37619

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

-5.28825

-5.28809

icsd-43211-[Po(alpha)]

-5.22669

-5.21648

icsd-109027-[Sr(HP)]

-5.22669

-5.2165

icsd-181082-[C(P1)]

-5.22669

-5.2165

icsd-28540-[H2]

-5.22668

-5.2254

icsd-182732-[BN(P1)]

-5.22664

-5.22432

icsd-31170-[C(P63mc)]

-5.14414

-5.14414

icsd-193439-[Graphite(2H)]

-5.144

-5.14411

icsd-88815-[Graphite(oS16)]

-5.01012

-5.00871

icsd-88820-[Si(HP)]

-4.66693

-4.66789

icsd-185973-[C3N2]

-4.22297

-4.22964

icsd-167204-[Ge(hP8)]

-4.21325

-4.21625

icsd-245950-[Ge(cF136)]

-4.17693

-4.18039

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

-4.16649

-4.16738

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

-4.08154

-4.08322

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1816

3.1475

3.1475

3.1475

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.539

5.0332

5.0332

2.6266

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.539

5.0332

5.0332

2.6266

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

143.7223

2.9701

2.9701

18.813

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

126.9464

2.586

5.3506

9.1747

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.5432

5.6309

5.6309

5.6309

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.2966

2.5862

2.5862

2.5862

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.3906

3.9873

3.9873

3.9873

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1816

3.1475

3.1475

3.1475

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.6786

2.5483

5.3376

4.6817

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

489.1

186.8

186.8

0.0

0.0

0.0

186.8

489.1

186.8

0.0

0.0

0.0

186.8

186.8

489.1

0.0

0.0

0.0

0.0

0.0

0.0

104.6

0.0

0.0

0.0

0.0

0.0

0.0

104.6

0.0

0.0

0.0

0.0

0.0

0.0

104.6
Elastic constants [Sn]

1

2

3

4

5

6

358.1

150.3

152.0

0.0

0.0

0.0

150.3

358.1

152.0

0.0

0.0

0.0

152.0

152.0

345.0

0.0

0.0

0.0

0.0

0.0

0.0

48.3

0.0

0.0

0.0

0.0

0.0

0.0

48.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

318.5

150.6

187.2

0.0

24.5

0.0

150.6

358.1

151.6

0.0

0.0

0.0

187.2

151.6

312.3

0.0

0.0

0.0

0.0

0.0

0.0

12.3

0.0

0.0

24.5

0.0

0.0

0.0

80.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

338.0

198.6

210.8

12.4

0.0

0.0

198.6

338.0

210.8

0.0

0.0

0.0

210.8

210.8

340.6

0.1

0.0

0.0

12.4

0.0

0.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

11.9

0.0

0.0

0.0

0.0

11.9

69.5
Elastic constants [La]

1

2

3

4

5

6

453.5

183.6

221.3

0.0

0.0

0.0

183.6

329.5

213.6

0.0

0.0

0.0

221.3

213.6

313.3

0.0

0.0

0.0

0.0

0.0

0.0

30.8

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
Elastic constants [diamond]

1

2

3

4

5

6

79.9

132.7

132.7

0.0

0.0

0.0

132.7

79.9

132.7

0.0

0.0

0.0

132.7

132.7

79.9

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 [sc]

1

2

3

4

5

6

364.8

103.0

103.0

0.0

0.0

0.0

103.0

364.8

103.0

0.0

0.0

0.0

103.0

103.0

364.8

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 [fcc]

1

2

3

4

5

6

104.0

307.5

307.5

0.0

0.0

0.0

307.5

104.0

307.5

0.0

0.0

0.0

307.5

307.5

104.0

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 [bcc]

1

2

3

4

5

6

489.1

186.8

186.8

0.0

0.0

0.0

186.8

489.1

186.8

0.0

0.0

0.0

186.8

186.8

489.1

0.0

0.0

0.0

0.0

0.0

0.0

104.6

0.0

0.0

0.0

0.0

0.0

0.0

104.6

0.0

0.0

0.0

0.0

0.0

0.0

104.6
Elastic constants [hcp]

1

2

3

4

5

6

474.3

157.7

199.1

0.0

0.0

0.0

157.7

402.7

220.9

0.0

0.0

0.0

199.1

220.9

357.6

0.0

0.0

0.0

0.0

0.0

0.0

35.2

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