polymlp-00035 (Tl-2024-07-19)

Energy distribution

../../../../_images/distribution2791.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred616.png

Equation of state

../../../../_images/polymlp_eos616.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep616.png

Phonon density of states

../../../../_images/polymlp_phonon_dos616.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-2.04305

-2.04353

icsd-648333-[Pa]

-2.04305

-2.04352

icsd-656457-[Po(hR1)]

-2.04303

-2.04698

icsd-644520-[N2(epsilon)]

-2.04295

-2.04775

icsd-43216-[Sn(tI2)]

-2.04289

-2.04228

icsd-246446-[Bi(III)]

-2.04281

-2.04384

icsd-97742-[Sb2Te3]

-2.04278

-2.04409

icsd-52412-[Sc]

-2.04235

-2.04433

icsd-652876-[hcp-Mg]

-2.042

-2.04703

icsd-31692-[Pu(mP16)]

-2.04198

-2.04678

icsd-194468-[I2]

-2.04194

-2.04207

icsd-52501-[Te(mP4)]

-2.04194

-2.04703

icsd-653381-[U]

-2.04186

-2.04693

icsd-236858-[O8]

-2.04169

-2.04742

icsd-157920-[IrV]

-2.04105

-2.04586

icsd-42679-[Sb(mP4)]

-2.04094

-2.04644

icsd-109012-[Li(cI16)]

-2.03876

-2.04508

icsd-652633-[Sm]

-2.03701

-2.03564

icsd-161381-[K(HP)]

-2.03459

-2.03046

icsd-52916-[La]

-2.03427

-2.02999

icsd-182587-[Nickeline-NiAs]

-2.03407

-2.03006

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

-2.03245

-2.03614

icsd-30606-[Se(beta)]

-2.03215

-2.03634

icsd-187431-[CaHg2]

-2.03102

-2.03417

icsd-56897-[SmNiSb]

-2.03101

-2.03419

icsd-168172-[I(Immm)]

-2.02882

-2.03204

icsd-639810-[In]

-2.02872

-2.03205

icsd-104296-[Hg(LT)]

-2.02858

-2.02856

icsd-31829-[Graphite(3R)]

-2.02855

-2.02865

icsd-52914-[ccp-Cu]

-2.02855

-2.0294

icsd-15535-[O2(hR2)]

-2.02853

-2.02862

icsd-653045-[Se(gamma)]

-2.02847

-2.02859

icsd-248500-[O2(mS4)]

-2.02828

-2.02502

icsd-189786-[Si(oS16)]

-2.02776

-2.03008

icsd-248474-[Pu(oF8)]

-2.02771

-2.02027

icsd-108682-[Pr(hP6)]

-2.0268

-2.02764

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

-2.02677

-2.02938

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

-2.02636

-2.02844

icsd-280872-[Ta(tP30)]

-2.02623

-2.02837

icsd-76041-[U(beta)]

-2.02562

-2.02804

icsd-642937-[Mn(cP20)]

-2.0254

-2.02813

icsd-57192-[Cs(tP8)]

-2.02372

-2.02779

icsd-653797-[Pu(mS34)]

-2.02015

-2.02299

icsd-26482-[N2(cP8)]

-2.019

-2.01915

icsd-27249-[CO]

-2.01895

-2.01912

icsd-108326-[Cr3Si]

-2.01658

-2.01279

icsd-31170-[C(P63mc)]

-2.01206

-2.0124

icsd-2091-[Se3S5]

-2.00486

-2.01086

icsd-165725-[Co(tP28)]

-2.00429

-2.00642

icsd-105489-[FeB]

-2.00319

-2.00451

icsd-24892-[N2]

-2.00049

-2.00589

icsd-609832-[P(black)]

-2.00043

-2.00449

icsd-43539-[Ga(Cmcm)]

-1.99868

-1.99875

icsd-26463-[S12]

-1.98766

-1.99794

icsd-165132-[B28]

-1.98623

-1.99432

icsd-37090-[S6]

-1.98472

-1.98505

icsd-28540-[H2]

-1.98143

-1.98595

icsd-43251-[S8(Fddd)]

-1.98083

-1.98076

icsd-189460-[MnP]

-1.97388

-1.97607

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

-1.96371

-1.96393

icsd-162242-[Ca(III)]

-1.96356

-1.96465

icsd-109018-[Cs(HP)]

-1.96322

-1.96075

icsd-653719-[Bi]

-1.95786

-1.95733

icsd-236662-[Sn]

-1.95744

-1.95729

icsd-56503-[GaSb]

-1.95743

-1.95731

icsd-173517-[Ge(HP)]

-1.95556

-1.96145

icsd-162256-[Ga]

-1.95121

-1.94569

icsd-188336-[(Ca8)xCa2]

-1.95112

-1.95397

icsd-189436-[B(tP50)]

-1.91562

-1.91695

icsd-616526-[As]

-1.91435

-1.91414

icsd-43211-[Po(alpha)]

-1.91433

-1.91483

icsd-181082-[C(P1)]

-1.91433

-1.91483

icsd-109027-[Sr(HP)]

-1.91432

-1.91399

icsd-182732-[BN(P1)]

-1.91432

-1.91042

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

-1.87956

-1.87911

icsd-62747-[B(hR12)]

-1.87322

-1.87383

icsd-245950-[Ge(cF136)]

-1.82944

-1.82833

icsd-193439-[Graphite(2H)]

-1.82897

-1.83174

icsd-88815-[Graphite(oS16)]

-1.81493

-1.81423

icsd-185973-[C3N2]

-1.79808

-1.78855

icsd-245956-[Ge]

-1.76189

-1.76201

icsd-88820-[Si(HP)]

-1.76177

-1.76197

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

-1.67893

-1.67805

icsd-167204-[Ge(hP8)]

-1.67569

-1.67665

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

-1.67266

-1.67014

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

-1.6622

-1.66

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

123.3411

4.9778

4.9778

4.9778

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0256

3.9584

3.9584

3.9584

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

124.1249

3.5666

6.1776

5.6336

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.7833

3.2327

3.2327

3.2327

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

346.8429

7.026

7.026

7.026

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0256

3.9584

3.9584

3.9584

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.1295

3.2984

11.2696

3.42

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0256

3.9584

3.9584

3.9584

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

131.5451

6.2674

6.2674

3.3489

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0256

3.9584

3.9584

3.9584

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

20.3

23.5

23.5

0.0

0.0

0.0

23.5

20.3

23.5

0.0

0.0

0.0

23.5

23.5

20.3

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

6.8

0.0

0.0

0.0

0.0

0.0

0.0

6.8
Elastic constants [bcc]

1

2

3

4

5

6

32.1

26.3

26.3

0.0

0.0

0.0

26.3

32.1

26.3

0.0

0.0

0.0

26.3

26.3

32.1

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

9.7
Elastic constants [hcp]

1

2

3

4

5

6

29.2

20.4

21.4

0.0

0.0

0.0

20.4

29.2

21.4

0.0

0.0

0.0

21.4

21.4

39.3

0.0

0.0

0.0

0.0

0.0

0.0

5.3

0.0

0.0

0.0

0.0

0.0

0.0

5.3

0.0

0.0

0.0

0.0

0.0

0.0

4.3
Elastic constants [sc]

1

2

3

4

5

6

44.8

13.8

13.8

0.0

0.0

0.0

13.8

44.8

13.8

0.0

0.0

0.0

13.8

13.8

44.8

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 [diamond]

1

2

3

4

5

6

15.0

13.5

13.5

0.0

0.0

0.0

13.5

15.0

13.5

0.0

0.0

0.0

13.5

13.5

15.0

0.0

0.0

0.0

0.0

0.0

0.0

16.3

0.0

0.0

0.0

0.0

0.0

0.0

16.3

0.0

0.0

0.0

0.0

0.0

0.0

16.3
Elastic constants [Ga]

1

2

3

4

5

6

39.0

19.4

26.3

0.0

0.0

0.0

19.4

39.0

26.3

0.0

0.0

0.0

26.3

26.3

32.1

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

2.9
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

45.9

21.5

18.5

0.0

0.0

0.0

21.5

33.1

25.5

0.0

0.0

0.0

18.5

25.5

34.4

0.0

0.0

0.0

0.0

0.0

0.0

6.0

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

2.2
Elastic constants [In]

1

2

3

4

5

6

32.1

26.3

26.3

0.0

0.0

0.0

26.3

32.1

26.3

0.0

0.0

0.0

26.3

26.3

32.1

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

9.7
Elastic constants [Sn]

1

2

3

4

5

6

44.7

9.8

18.3

0.0

0.0

0.0

9.8

44.7

18.3

0.0

0.0

0.0

18.3

18.3

41.0

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

32.1

26.3

26.3

0.0

0.0

0.0

26.3

32.1

26.3

0.0

0.0

0.0

26.3

26.3

32.1

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

9.7