polymlp-00066 (Mo-2024-06-05)

Energy distribution

../../../../_images/distribution2559.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred384.png

Equation of state

../../../../_images/polymlp_eos384.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep384.png

Phonon density of states

../../../../_images/polymlp_phonon_dos384.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-6.3564

-6.35556

icsd-648333-[Pa]

-6.3564

-6.35556

icsd-246446-[Bi(III)]

-6.3564

-6.35556

icsd-43216-[Sn(tI2)]

-6.3564

-6.35556

icsd-157920-[IrV]

-6.3564

-6.35556

icsd-194468-[I2]

-6.35639

-6.35642

icsd-31829-[Graphite(3R)]

-6.35639

-6.35566

icsd-644520-[N2(epsilon)]

-6.35639

-6.35745

icsd-656457-[Po(hR1)]

-6.35639

-6.35568

icsd-97742-[Sb2Te3]

-6.35639

-6.35532

icsd-52412-[Sc]

-6.35639

-6.35641

icsd-31692-[Pu(mP16)]

-6.35638

-6.35594

icsd-109012-[Li(cI16)]

-6.35631

-6.36074

icsd-105489-[FeB]

-6.35629

-6.36097

icsd-108326-[Cr3Si]

-6.26701

-6.26901

icsd-30606-[Se(beta)]

-6.19289

-6.20598

icsd-76041-[U(beta)]

-6.19063

-6.18967

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

-6.19054

-6.18966

icsd-280872-[Ta(tP30)]

-6.19053

-6.18965

icsd-57192-[Cs(tP8)]

-6.12936

-6.12375

icsd-248474-[Pu(oF8)]

-6.12757

-6.1331

icsd-189786-[Si(oS16)]

-6.12543

-6.13875

icsd-52501-[Te(mP4)]

-6.12519

-6.13847

icsd-2091-[Se3S5]

-6.1188

-6.12609

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

-6.08439

-6.08647

icsd-653797-[Pu(mS34)]

-6.08036

-6.08846

icsd-165725-[Co(tP28)]

-6.0611

-6.06914

icsd-642937-[Mn(cP20)]

-6.03523

-6.041

icsd-248500-[O2(mS4)]

-6.033

-6.03254

icsd-639810-[In]

-6.03298

-6.03372

icsd-168172-[I(Immm)]

-6.03297

-6.03373

icsd-245956-[Ge]

-6.02747

-6.03124

icsd-26482-[N2(cP8)]

-6.02747

-6.0313

icsd-27249-[CO]

-6.02746

-6.03129

icsd-652876-[hcp-Mg]

-6.0041

-5.99735

icsd-653381-[U]

-6.0041

-5.99735

icsd-236858-[O8]

-5.98721

-5.98831

icsd-616526-[As]

-5.98712

-5.98798

icsd-653045-[Se(gamma)]

-5.98705

-5.98792

icsd-104296-[Hg(LT)]

-5.98699

-5.9916

icsd-108682-[Pr(hP6)]

-5.98696

-5.99165

icsd-187431-[CaHg2]

-5.96085

-5.96225

icsd-56897-[SmNiSb]

-5.96085

-5.96225

icsd-52914-[ccp-Cu]

-5.92128

-5.92394

icsd-161381-[K(HP)]

-5.91948

-5.92426

icsd-652633-[Sm]

-5.91812

-5.92066

icsd-37090-[S6]

-5.91806

-5.90747

icsd-52916-[La]

-5.90603

-5.90112

icsd-165132-[B28]

-5.90342

-5.88533

icsd-42679-[Sb(mP4)]

-5.82253

-5.82394

icsd-188336-[(Ca8)xCa2]

-5.82253

-5.82498

icsd-609832-[P(black)]

-5.82253

-5.82498

icsd-43251-[S8(Fddd)]

-5.78357

-5.78334

icsd-43539-[Ga(Cmcm)]

-5.74124

-5.74741

icsd-189460-[MnP]

-5.74092

-5.74291

icsd-189436-[B(tP50)]

-5.70178

-5.7039

icsd-26463-[S12]

-5.69115

-5.7003

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

-5.68631

-5.69039

icsd-15535-[O2(hR2)]

-5.64127

-5.64276

icsd-173517-[Ge(HP)]

-5.63925

-5.63765

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

-5.63388

-5.63417

icsd-24892-[N2]

-5.63336

-5.63345

icsd-236662-[Sn]

-5.53928

-5.54006

icsd-56503-[GaSb]

-5.53928

-5.54007

icsd-653719-[Bi]

-5.53693

-5.5398

icsd-109018-[Cs(HP)]

-5.53661

-5.54151

icsd-162242-[Ca(III)]

-5.52217

-5.52431

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

-5.50446

-5.50067

icsd-162256-[Ga]

-5.44137

-5.44368

icsd-62747-[B(hR12)]

-5.42303

-5.42605

icsd-182587-[Nickeline-NiAs]

-5.37544

-5.37619

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

-5.28808

-5.28809

icsd-43211-[Po(alpha)]

-5.22635

-5.21648

icsd-109027-[Sr(HP)]

-5.22634

-5.2165

icsd-181082-[C(P1)]

-5.22634

-5.2165

icsd-28540-[H2]

-5.22634

-5.2254

icsd-182732-[BN(P1)]

-5.2263

-5.22432

icsd-31170-[C(P63mc)]

-5.1447

-5.14414

icsd-193439-[Graphite(2H)]

-5.14448

-5.14411

icsd-88815-[Graphite(oS16)]

-5.01054

-5.00871

icsd-88820-[Si(HP)]

-4.66779

-4.66789

icsd-185973-[C3N2]

-4.22189

-4.22964

icsd-167204-[Ge(hP8)]

-4.21222

-4.21625

icsd-245950-[Ge(cF136)]

-4.17519

-4.18039

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

-4.16712

-4.16738

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

-4.08127

-4.08322

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1817

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

66.5297

5.0371

5.0371

2.6221

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.5297

5.0371

5.0371

2.6221

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

143.5688

2.9696

2.9696

18.7989

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.0658

2.5962

5.3595

9.132

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.5208

5.6307

5.6307

5.6307

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.2946

2.586

2.586

2.586

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.3927

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

31.1817

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

63.7673

2.5593

5.3387

4.667

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

469.7

169.7

169.7

0.0

0.0

0.0

169.7

469.7

169.7

0.0

0.0

0.0

169.7

169.7

469.7

0.0

0.0

0.0

0.0

0.0

0.0

112.3

0.0

0.0

0.0

0.0

0.0

0.0

112.3

0.0

0.0

0.0

0.0

0.0

0.0

112.3
Elastic constants [Sn]

1

2

3

4

5

6

398.2

174.2

171.1

0.0

0.0

0.0

174.2

398.2

171.1

0.0

0.0

0.0

171.1

171.1

332.2

0.0

0.0

0.0

0.0

0.0

0.0

19.1

0.0

0.0

0.0

0.0

0.0

0.0

19.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

331.2

173.6

224.0

0.0

51.1

0.0

173.6

398.2

171.8

0.0

1.5

0.0

224.0

171.8

293.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

51.1

1.5

0.0

0.0

71.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

292.8

179.9

194.5

11.0

0.0

0.0

179.9

292.8

194.5

0.0

0.0

0.0

194.5

194.5

337.7

0.0

0.0

0.0

11.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

10.9

0.0

0.0

0.0

0.0

10.9

55.3
Elastic constants [La]

1

2

3

4

5

6

423.9

180.5

234.9

0.0

0.0

0.0

180.5

349.5

239.1

0.0

0.0

0.0

234.9

239.1

334.0

0.0

0.0

0.0

0.0

0.0

0.0

43.2

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
Elastic constants [diamond]

1

2

3

4

5

6

97.9

131.1

131.1

0.0

0.0

0.0

131.1

97.9

131.1

0.0

0.0

0.0

131.1

131.1

97.9

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

361.7

90.0

90.0

0.0

0.0

0.0

90.0

361.7

90.0

0.0

0.0

0.0

90.0

90.0

361.7

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

169.1

346.6

346.6

0.0

0.0

0.0

346.6

169.1

346.6

0.0

0.0

0.0

346.6

346.6

169.1

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

469.7

169.7

169.7

0.0

0.0

0.0

169.7

469.7

169.7

0.0

0.0

0.0

169.7

169.7

469.7

0.0

0.0

0.0

0.0

0.0

0.0

112.3

0.0

0.0

0.0

0.0

0.0

0.0

112.3

0.0

0.0

0.0

0.0

0.0

0.0

112.3
Elastic constants [hcp]

1

2

3

4

5

6

434.8

138.1

205.7

0.0

0.0

0.0

138.1

388.1

243.3

0.0

0.0

0.0

205.7

243.3

357.0

0.0

0.0

0.0

0.0

0.0

0.0

43.4

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