polymlp-00064 (Tl-2024-07-19)

Energy distribution

../../../../_images/distribution2792.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred617.png

Equation of state

../../../../_images/polymlp_eos617.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep617.png

Phonon density of states

../../../../_images/polymlp_phonon_dos617.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-2.04363

-2.04353

icsd-648333-[Pa]

-2.04362

-2.04352

icsd-656457-[Po(hR1)]

-2.0436

-2.04698

icsd-644520-[N2(epsilon)]

-2.04353

-2.04775

icsd-43216-[Sn(tI2)]

-2.0434

-2.04228

icsd-97742-[Sb2Te3]

-2.04337

-2.04409

icsd-246446-[Bi(III)]

-2.0433

-2.04384

icsd-42679-[Sb(mP4)]

-2.04325

-2.04644

icsd-236858-[O8]

-2.04314

-2.04742

icsd-652876-[hcp-Mg]

-2.04298

-2.04703

icsd-52501-[Te(mP4)]

-2.04296

-2.04703

icsd-31692-[Pu(mP16)]

-2.04295

-2.04678

icsd-653381-[U]

-2.04295

-2.04693

icsd-52412-[Sc]

-2.04273

-2.04433

icsd-194468-[I2]

-2.04224

-2.04207

icsd-157920-[IrV]

-2.04204

-2.04586

icsd-109012-[Li(cI16)]

-2.0407

-2.04508

icsd-652633-[Sm]

-2.03703

-2.03564

icsd-161381-[K(HP)]

-2.03435

-2.03046

icsd-52916-[La]

-2.03422

-2.02999

icsd-182587-[Nickeline-NiAs]

-2.03406

-2.03006

icsd-30606-[Se(beta)]

-2.03366

-2.03634

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

-2.03247

-2.03614

icsd-187431-[CaHg2]

-2.03223

-2.03417

icsd-56897-[SmNiSb]

-2.03222

-2.03419

icsd-642937-[Mn(cP20)]

-2.02866

-2.02813

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

-2.02784

-2.02938

icsd-168172-[I(Immm)]

-2.02733

-2.03204

icsd-104296-[Hg(LT)]

-2.0273

-2.02856

icsd-52914-[ccp-Cu]

-2.02728

-2.0294

icsd-639810-[In]

-2.02728

-2.03205

icsd-31829-[Graphite(3R)]

-2.02727

-2.02865

icsd-15535-[O2(hR2)]

-2.02725

-2.02862

icsd-653045-[Se(gamma)]

-2.02718

-2.02859

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

-2.02659

-2.02844

icsd-280872-[Ta(tP30)]

-2.02654

-2.02837

icsd-248500-[O2(mS4)]

-2.02649

-2.02502

icsd-76041-[U(beta)]

-2.02591

-2.02804

icsd-108682-[Pr(hP6)]

-2.0254

-2.02764

icsd-189786-[Si(oS16)]

-2.02512

-2.03008

icsd-248474-[Pu(oF8)]

-2.0239

-2.02027

icsd-57192-[Cs(tP8)]

-2.023

-2.02779

icsd-653797-[Pu(mS34)]

-2.02038

-2.02299

icsd-27249-[CO]

-2.01915

-2.01912

icsd-26482-[N2(cP8)]

-2.01909

-2.01915

icsd-108326-[Cr3Si]

-2.01436

-2.01279

icsd-31170-[C(P63mc)]

-2.01331

-2.0124

icsd-2091-[Se3S5]

-2.00658

-2.01086

icsd-165725-[Co(tP28)]

-2.00597

-2.00642

icsd-105489-[FeB]

-2.00376

-2.00451

icsd-24892-[N2]

-2.00205

-2.00589

icsd-609832-[P(black)]

-2.00126

-2.00449

icsd-43539-[Ga(Cmcm)]

-1.99943

-1.99875

icsd-26463-[S12]

-1.99157

-1.99794

icsd-165132-[B28]

-1.98823

-1.99432

icsd-28540-[H2]

-1.98567

-1.98595

icsd-37090-[S6]

-1.98525

-1.98505

icsd-43251-[S8(Fddd)]

-1.98128

-1.98076

icsd-189460-[MnP]

-1.97448

-1.97607

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

-1.96427

-1.96393

icsd-162242-[Ca(III)]

-1.96412

-1.96465

icsd-109018-[Cs(HP)]

-1.96335

-1.96075

icsd-173517-[Ge(HP)]

-1.95986

-1.96145

icsd-236662-[Sn]

-1.9572

-1.95729

icsd-56503-[GaSb]

-1.95719

-1.95731

icsd-653719-[Bi]

-1.95711

-1.95733

icsd-188336-[(Ca8)xCa2]

-1.95155

-1.95397

icsd-162256-[Ga]

-1.94892

-1.94569

icsd-189436-[B(tP50)]

-1.91593

-1.91695

icsd-616526-[As]

-1.91415

-1.91414

icsd-181082-[C(P1)]

-1.91414

-1.91483

icsd-109027-[Sr(HP)]

-1.91414

-1.91399

icsd-43211-[Po(alpha)]

-1.91414

-1.91483

icsd-182732-[BN(P1)]

-1.91413

-1.91042

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

-1.87967

-1.87911

icsd-62747-[B(hR12)]

-1.87254

-1.87383

icsd-193439-[Graphite(2H)]

-1.82984

-1.83174

icsd-245950-[Ge(cF136)]

-1.82933

-1.82833

icsd-88815-[Graphite(oS16)]

-1.81518

-1.81423

icsd-185973-[C3N2]

-1.79685

-1.78855

icsd-245956-[Ge]

-1.76154

-1.76201

icsd-88820-[Si(HP)]

-1.76138

-1.76197

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

-1.67876

-1.67805

icsd-167204-[Ge(hP8)]

-1.67566

-1.67665

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

-1.67238

-1.67014

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

-1.66178

-1.66

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

123.1984

4.9759

4.9759

4.9759

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0373

3.9587

3.9587

3.9587

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

124.4212

3.7958

5.8365

5.6162

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.7287

3.231

3.231

3.231

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

347.3961

7.0298

7.0298

7.0298

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0373

3.9587

3.9587

3.9587

90.0

90.0

90.0
Lattice constants [Ga(Cmcm)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

126.9813

3.3077

11.1426

3.4453

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0373

3.9587

3.9587

3.9587

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

131.3968

6.2663

6.2663

3.3463

90.0

90.0

90.0
Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0373

3.9587

3.9587

3.9587

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

23.7

23.5

23.5

0.0

0.0

0.0

23.5

23.7

23.5

0.0

0.0

0.0

23.5

23.5

23.7

0.0

0.0

0.0

0.0

0.0

0.0

7.1

0.0

0.0

0.0

0.0

0.0

0.0

7.1

0.0

0.0

0.0

0.0

0.0

0.0

7.1
Elastic constants [bcc]

1

2

3

4

5

6

33.8

25.7

25.7

0.0

0.0

0.0

25.7

33.8

25.7

0.0

0.0

0.0

25.7

25.7

33.8

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

9.0

0.0

0.0

0.0

0.0

0.0

0.0

9.0
Elastic constants [hcp]

1

2

3

4

5

6

30.4

22.6

24.5

0.0

0.0

0.0

22.6

34.9

21.8

0.0

0.0

0.0

24.5

21.8

39.2

0.0

0.0

0.0

0.0

0.0

0.0

4.6

0.0

0.0

0.0

0.0

0.0

0.0

7.8

0.0

0.0

0.0

0.0

0.0

0.0

6.2
Elastic constants [sc]

1

2

3

4

5

6

42.2

14.4

14.4

0.0

0.0

0.0

14.4

42.2

14.4

0.0

0.0

0.0

14.4

14.4

42.2

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 [diamond]

1

2

3

4

5

6

11.3

10.9

10.9

0.0

0.0

0.0

10.9

11.3

10.9

0.0

0.0

0.0

10.9

10.9

11.3

0.0

0.0

0.0

0.0

0.0

0.0

15.7

0.0

0.0

0.0

0.0

0.0

0.0

15.7

0.0

0.0

0.0

0.0

0.0

0.0

15.7
Elastic constants [Ga]

1

2

3

4

5

6

38.7

20.8

25.7

0.0

0.0

0.0

20.8

38.7

25.7

0.0

0.0

0.0

25.7

25.7

33.8

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

9.0

0.0

0.0

0.0

0.0

0.0

0.0

4.0
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

46.7

19.8

15.4

0.0

0.0

0.0

19.8

33.2

25.4

0.0

0.0

0.0

15.4

25.4

33.1

0.0

0.0

0.0

0.0

0.0

0.0

6.8

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

4.1
Elastic constants [In]

1

2

3

4

5

6

33.8

25.7

25.7

0.0

0.0

0.0

25.7

33.8

25.7

0.0

0.0

0.0

25.7

25.7

33.8

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

9.0

0.0

0.0

0.0

0.0

0.0

0.0

9.0
Elastic constants [Sn]

1

2

3

4

5

6

42.6

10.3

16.2

0.0

0.0

0.0

10.3

42.6

16.2

0.0

0.0

0.0

16.2

16.2

41.3

0.0

0.0

0.0

0.0

0.0

0.0

1.6

0.0

0.0

0.0

0.0

0.0

0.0

1.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

33.8

25.7

25.7

0.0

0.0

0.0

25.7

33.8

25.7

0.0

0.0

0.0

25.7

25.7

33.8

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

9.0

0.0

0.0

0.0

0.0

0.0

0.0

9.0