polymlp-00105 (Re-2024-06-05)

Energy distribution

../../../../_images/distribution2677.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred502.png

Equation of state

../../../../_images/polymlp_eos502.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep502.png

Phonon density of states

../../../../_images/polymlp_phonon_dos502.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653381-[U]

-7.7986

-7.79826

icsd-652876-[hcp-Mg]

-7.7986

-7.79825

icsd-189460-[MnP]

-7.7986

-7.79825

icsd-31692-[Pu(mP16)]

-7.79859

-7.79846

icsd-236858-[O8]

-7.79859

-7.79825

icsd-161381-[K(HP)]

-7.79776

-7.79879

icsd-52916-[La]

-7.79775

-7.79878

icsd-652633-[Sm]

-7.78909

-7.78647

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

-7.76556

-7.77341

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

-7.75102

-7.75082

icsd-52914-[ccp-Cu]

-7.73592

-7.73488

icsd-168172-[I(Immm)]

-7.73592

-7.7342

icsd-194468-[I2]

-7.73592

-7.73501

icsd-639810-[In]

-7.73592

-7.73419

icsd-616526-[As]

-7.73592

-7.73564

icsd-52501-[Te(mP4)]

-7.73591

-7.73419

icsd-189786-[Si(oS16)]

-7.73591

-7.73437

icsd-42679-[Sb(mP4)]

-7.73591

-7.73488

icsd-15535-[O2(hR2)]

-7.73591

-7.73567

icsd-157920-[IrV]

-7.7359

-7.73431

icsd-248500-[O2(mS4)]

-7.7359

-7.73498

icsd-57192-[Cs(tP8)]

-7.73589

-7.73416

icsd-104296-[Hg(LT)]

-7.73545

-7.75303

icsd-108682-[Pr(hP6)]

-7.73542

-7.75302

icsd-642937-[Mn(cP20)]

-7.7345

-7.73243

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

-7.70645

-7.70602

icsd-280872-[Ta(tP30)]

-7.70644

-7.70596

icsd-76041-[U(beta)]

-7.70635

-7.70596

icsd-30606-[Se(beta)]

-7.66649

-7.67817

icsd-165725-[Co(tP28)]

-7.64825

-7.6511

icsd-187431-[CaHg2]

-7.63272

-7.63278

icsd-56897-[SmNiSb]

-7.63271

-7.63277

icsd-108326-[Cr3Si]

-7.63189

-7.63053

icsd-653797-[Pu(mS34)]

-7.61817

-7.62618

icsd-109012-[Li(cI16)]

-7.60659

-7.61157

icsd-245956-[Ge]

-7.60416

-7.60092

icsd-26482-[N2(cP8)]

-7.55834

-7.55982

icsd-27249-[CO]

-7.55834

-7.55981

icsd-248474-[Pu(oF8)]

-7.50708

-7.50463

icsd-31170-[C(P63mc)]

-7.49197

-7.49259

icsd-52412-[Sc]

-7.4892

-7.48884

icsd-2091-[Se3S5]

-7.48872

-7.50335

icsd-105489-[FeB]

-7.48857

-7.50219

icsd-43216-[Sn(tI2)]

-7.48831

-7.48903

icsd-246446-[Bi(III)]

-7.48829

-7.48905

icsd-648333-[Pa]

-7.48818

-7.48902

icsd-653719-[Bi]

-7.48725

-7.48638

icsd-97742-[Sb2Te3]

-7.48724

-7.48543

icsd-656457-[Po(hR1)]

-7.48621

-7.48551

icsd-76156-[bcc-W]

-7.48621

-7.48661

icsd-165132-[B28]

-7.456

-7.4585

icsd-43251-[S8(Fddd)]

-7.3602

-7.36167

icsd-37090-[S6]

-7.35088

-7.3328

icsd-43539-[Ga(Cmcm)]

-7.31819

-7.32075

icsd-26463-[S12]

-7.28504

-7.29966

icsd-31829-[Graphite(3R)]

-7.21285

-7.21187

icsd-24892-[N2]

-7.18617

-7.18923

icsd-62747-[B(hR12)]

-7.16916

-7.17298

icsd-189436-[B(tP50)]

-7.15113

-7.15337

icsd-188336-[(Ca8)xCa2]

-7.14855

-7.15055

icsd-609832-[P(black)]

-7.10592

-7.11

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

-7.09234

-7.09357

icsd-182732-[BN(P1)]

-6.97886

-6.97961

icsd-28540-[H2]

-6.97885

-6.9796

icsd-173517-[Ge(HP)]

-6.96955

-6.97945

icsd-182587-[Nickeline-NiAs]

-6.89651

-6.89676

icsd-56503-[GaSb]

-6.80646

-6.80852

icsd-236662-[Sn]

-6.80646

-6.80851

icsd-109018-[Cs(HP)]

-6.79073

-6.80075

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

-6.7768

-6.78006

icsd-162242-[Ca(III)]

-6.77679

-6.78112

icsd-162256-[Ga]

-6.74306

-6.74431

icsd-88815-[Graphite(oS16)]

-6.69409

-6.69568

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

-6.55354

-6.55574

icsd-644520-[N2(epsilon)]

-6.50015

-6.50114

icsd-88820-[Si(HP)]

-6.48646

-6.48633

icsd-43211-[Po(alpha)]

-6.44483

-6.43415

icsd-109027-[Sr(HP)]

-6.44483

-6.43415

icsd-181082-[C(P1)]

-6.44483

-6.43415

icsd-193439-[Graphite(2H)]

-6.42141

-6.42289

icsd-653045-[Se(gamma)]

-6.33818

-6.33269

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

-6.25805

-6.25877

icsd-167204-[Ge(hP8)]

-6.2524

-6.25272

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

-6.25186

-6.25331

icsd-245950-[Ge(cF136)]

-6.18999

-6.18924

icsd-185973-[C3N2]

-6.17532

-6.17769

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.9916

3.1857

3.1857

2.9553

90.0

90.0

90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.6069

5.0312

5.0312

2.5918

90.0

90.0

90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.6138

3.9065

3.9065

3.9065

90.0

90.0

90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

133.7346

2.7706

2.7706

20.1176

90.0

90.0

120.0

Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.361

2.7722

2.7722

8.9192

90.0

90.0

120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.1152

5.6264

5.6264

5.6264

90.0

90.0

90.0

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.007

2.5716

2.5716

2.5716

90.0

90.0

90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

59.6138

3.9065

3.9065

3.9065

90.0

90.0

90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.9955

3.1071

3.1071

3.1071

90.0

90.0

90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.7197

2.7708

2.7708

4.4701

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

304.9

406.5

339.0

0.0

0.0

0.0

406.5

304.9

339.0

0.0

0.0

0.0

339.0

339.0

394.0

0.0

0.0

0.0

0.0

0.0

0.0

223.5

0.0

0.0

0.0

0.0

0.0

0.0

223.5

0.0

0.0

0.0

0.0

0.0

0.0

223.5

Elastic constants [Sn]

1

2

3

4

5

6

409.5

161.5

260.3

0.0

0.0

0.0

161.5

409.5

260.3

0.0

0.0

0.0

260.3

260.3

465.6

0.0

0.0

0.0

0.0

0.0

0.0

22.4

0.0

0.0

0.0

0.0

0.0

0.0

22.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0

Elastic constants [Bi]

1

2

3

4

5

6

583.1

306.9

306.9

0.0

0.0

0.0

306.9

583.1

306.9

0.0

0.0

0.0

306.9

306.9

583.1

0.0

0.0

0.0

0.0

0.0

0.0

230.6

0.0

0.0

0.0

0.0

0.0

0.0

230.6

0.0

0.0

0.0

0.0

0.0

0.0

230.6

Elastic constants [Sm]

1

2

3

4

5

6

651.9

272.9

236.7

16.7

0.0

0.0

272.9

651.9

236.7

0.0

0.0

0.0

236.7

236.7

744.8

0.2

0.0

0.0

16.7

0.0

0.2

147.9

0.0

0.0

0.0

0.0

0.0

0.0

147.9

16.6

0.0

0.0

0.0

0.0

16.6

189.9

Elastic constants [La]

1

2

3

4

5

6

670.3

280.1

256.1

0.0

0.0

0.0

280.1

670.3

256.1

0.0

0.0

0.0

256.1

256.1

761.8

0.0

0.0

0.0

0.0

0.0

0.0

157.7

0.0

0.0

0.0

0.0

0.0

0.0

157.9

0.0

0.0

0.0

0.0

0.0

0.0

195.0

Elastic constants [diamond]

1

2

3

4

5

6

250.4

194.2

194.2

0.0

0.0

0.0

194.2

250.4

194.2

0.0

0.0

0.0

194.2

194.2

250.4

0.0

0.0

0.0

0.0

0.0

0.0

25.1

0.0

0.0

0.0

0.0

0.0

0.0

25.1

0.0

0.0

0.0

0.0

0.0

0.0

25.1

Elastic constants [sc]

1

2

3

4

5

6

332.2

283.6

283.6

0.0

0.0

0.0

283.6

332.2

283.6

0.0

0.0

0.0

283.6

283.6

332.2

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0

Elastic constants [fcc]

1

2

3

4

5

6

583.1

306.9

306.9

0.0

0.0

0.0

306.9

583.1

306.9

0.0

0.0

0.0

306.9

306.9

583.1

0.0

0.0

0.0

0.0

0.0

0.0

230.6

0.0

0.0

0.0

0.0

0.0

0.0

230.6

0.0

0.0

0.0

0.0

0.0

0.0

230.6

Elastic constants [bcc]

1

2

3

4

5

6

324.7

367.1

367.1

0.0

0.0

0.0

367.1

324.7

367.1

0.0

0.0

0.0

367.1

367.1

324.7

0.0

0.0

0.0

0.0

0.0

0.0

227.0

0.0

0.0

0.0

0.0

0.0

0.0

227.0

0.0

0.0

0.0

0.0

0.0

0.0

227.0

Elastic constants [hcp]

1

2

3

4

5

6

656.2

278.7

234.7

0.0

0.0

0.0

278.7

656.2

234.7

0.0

0.0

0.0

234.7

234.7

733.3

0.0

0.0

0.0

0.0

0.0

0.0

141.6

0.0

0.0

0.0

0.0

0.0

0.0

141.7

0.0

0.0

0.0

0.0

0.0

0.0

190.2