polymlp-00155 (Tl-2024-07-19)

Energy distribution

../../../../_images/distribution2796.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred621.png

Equation of state

../../../../_images/polymlp_eos621.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep621.png

Phonon density of states

../../../../_images/polymlp_phonon_dos621.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-2.04733

-2.04703

icsd-31692-[Pu(mP16)]

-2.04731

-2.04678

icsd-52501-[Te(mP4)]

-2.0472

-2.04703

icsd-653381-[U]

-2.04706

-2.04693

icsd-236858-[O8]

-2.04627

-2.04742

icsd-42679-[Sb(mP4)]

-2.04443

-2.04644

icsd-76156-[bcc-W]

-2.04345

-2.04353

icsd-648333-[Pa]

-2.04344

-2.04352

icsd-656457-[Po(hR1)]

-2.04343

-2.04698

icsd-644520-[N2(epsilon)]

-2.04335

-2.04775

icsd-43216-[Sn(tI2)]

-2.04326

-2.04228

icsd-97742-[Sb2Te3]

-2.04319

-2.04409

icsd-246446-[Bi(III)]

-2.04316

-2.04384

icsd-52412-[Sc]

-2.04263

-2.04433

icsd-157920-[IrV]

-2.04234

-2.04586

icsd-194468-[I2]

-2.04215

-2.04207

icsd-109012-[Li(cI16)]

-2.04192

-2.04508

icsd-652633-[Sm]

-2.03677

-2.03564

icsd-30606-[Se(beta)]

-2.03568

-2.03634

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

-2.034

-2.03614

icsd-187431-[CaHg2]

-2.03379

-2.03417

icsd-56897-[SmNiSb]

-2.03378

-2.03419

icsd-161381-[K(HP)]

-2.03098

-2.03046

icsd-642937-[Mn(cP20)]

-2.03066

-2.02813

icsd-52916-[La]

-2.03043

-2.02999

icsd-182587-[Nickeline-NiAs]

-2.03032

-2.03006

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

-2.03016

-2.02938

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

-2.0286

-2.02844

icsd-280872-[Ta(tP30)]

-2.02852

-2.02837

icsd-104296-[Hg(LT)]

-2.02845

-2.02856

icsd-52914-[ccp-Cu]

-2.02843

-2.0294

icsd-189786-[Si(oS16)]

-2.02843

-2.03008

icsd-31829-[Graphite(3R)]

-2.02842

-2.02865

icsd-15535-[O2(hR2)]

-2.0284

-2.02862

icsd-168172-[I(Immm)]

-2.02837

-2.03204

icsd-639810-[In]

-2.02835

-2.03205

icsd-653045-[Se(gamma)]

-2.02832

-2.02859

icsd-76041-[U(beta)]

-2.02815

-2.02804

icsd-248500-[O2(mS4)]

-2.02718

-2.02502

icsd-108682-[Pr(hP6)]

-2.02679

-2.02764

icsd-57192-[Cs(tP8)]

-2.02464

-2.02779

icsd-653797-[Pu(mS34)]

-2.0228

-2.02299

icsd-248474-[Pu(oF8)]

-2.02056

-2.02027

icsd-26482-[N2(cP8)]

-2.01911

-2.01915

icsd-27249-[CO]

-2.0191

-2.01912

icsd-108326-[Cr3Si]

-2.01385

-2.01279

icsd-31170-[C(P63mc)]

-2.01344

-2.0124

icsd-2091-[Se3S5]

-2.00776

-2.01086

icsd-165725-[Co(tP28)]

-2.00646

-2.00642

icsd-105489-[FeB]

-2.00431

-2.00451

icsd-24892-[N2]

-2.00267

-2.00589

icsd-609832-[P(black)]

-2.0021

-2.00449

icsd-43539-[Ga(Cmcm)]

-1.99946

-1.99875

icsd-26463-[S12]

-1.99616

-1.99794

icsd-165132-[B28]

-1.99336

-1.99432

icsd-37090-[S6]

-1.98778

-1.98505

icsd-28540-[H2]

-1.98397

-1.98595

icsd-43251-[S8(Fddd)]

-1.98059

-1.98076

icsd-189460-[MnP]

-1.97604

-1.97607

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

-1.96388

-1.96393

icsd-162242-[Ca(III)]

-1.96373

-1.96465

icsd-109018-[Cs(HP)]

-1.96169

-1.96075

icsd-173517-[Ge(HP)]

-1.96056

-1.96145

icsd-653719-[Bi]

-1.95752

-1.95733

icsd-236662-[Sn]

-1.9575

-1.95729

icsd-56503-[GaSb]

-1.95749

-1.95731

icsd-188336-[(Ca8)xCa2]

-1.95296

-1.95397

icsd-162256-[Ga]

-1.94548

-1.94569

icsd-189436-[B(tP50)]

-1.91631

-1.91695

icsd-616526-[As]

-1.91443

-1.91414

icsd-181082-[C(P1)]

-1.91442

-1.91483

icsd-109027-[Sr(HP)]

-1.91442

-1.91399

icsd-43211-[Po(alpha)]

-1.91442

-1.91483

icsd-182732-[BN(P1)]

-1.9144

-1.91042

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

-1.87986

-1.87911

icsd-62747-[B(hR12)]

-1.87372

-1.87383

icsd-193439-[Graphite(2H)]

-1.83028

-1.83174

icsd-245950-[Ge(cF136)]

-1.82959

-1.82833

icsd-88815-[Graphite(oS16)]

-1.81605

-1.81423

icsd-185973-[C3N2]

-1.79389

-1.78855

icsd-245956-[Ge]

-1.7617

-1.76201

icsd-88820-[Si(HP)]

-1.76144

-1.76197

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

-1.67753

-1.67805

icsd-167204-[Ge(hP8)]

-1.67671

-1.67665

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

-1.66948

-1.67014

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

-1.66077

-1.66

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

123.1213

4.9748

4.9748

4.9748

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0172

3.9583

3.9583

3.9583

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

124.4629

3.5818

6.2039

5.6011

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.7204

3.2307

3.2307

3.2307

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

348.9518

7.0403

7.0403

7.0403

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.4884

3.4049

3.4049

3.2359

90.0

90.0

120.0
Lattice constants [Ga(Cmcm)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.2381

3.3058

11.3203

3.4

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

123.1213

4.9748

4.9748

4.9748

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

131.4294

6.2744

6.2744

3.3385

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0172

3.9583

3.9583

3.9583

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

29.5

28.0

28.0

0.0

0.0

0.0

28.0

29.5

28.0

0.0

0.0

0.0

28.0

28.0

29.5

0.0

0.0

0.0

0.0

0.0

0.0

6.7

0.0

0.0

0.0

0.0

0.0

0.0

6.7

0.0

0.0

0.0

0.0

0.0

0.0

6.7
Elastic constants [bcc]

1

2

3

4

5

6

30.8

24.0

24.0

0.0

0.0

0.0

24.0

30.8

24.0

0.0

0.0

0.0

24.0

24.0

30.8

0.0

0.0

0.0

0.0

0.0

0.0

9.4

0.0

0.0

0.0

0.0

0.0

0.0

9.4

0.0

0.0

0.0

0.0

0.0

0.0

9.4
Elastic constants [hcp]

1

2

3

4

5

6

36.1

21.7

24.2

0.0

0.0

0.0

21.7

36.1

24.2

0.0

0.0

0.0

24.2

24.2

41.7

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

6.8
Elastic constants [sc]

1

2

3

4

5

6

46.6

11.4

11.4

0.0

0.0

0.0

11.4

46.6

11.4

0.0

0.0

0.0

11.4

11.4

46.6

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [diamond]

1

2

3

4

5

6

6.3

18.0

18.0

0.0

0.0

0.0

18.0

6.3

18.0

0.0

0.0

0.0

18.0

18.0

6.3

0.0

0.0

0.0

0.0

0.0

0.0

12.6

0.0

0.0

0.0

0.0

0.0

0.0

12.6

0.0

0.0

0.0

0.0

0.0

0.0

12.6
Elastic constants [Ga]

1

2

3

4

5

6

45.1

12.4

12.4

0.0

0.0

0.0

12.4

34.7

23.1

0.0

0.0

0.0

12.4

23.1

34.7

0.0

0.0

0.0

0.0

0.0

0.0

5.7

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
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

43.2

14.6

14.3

0.0

0.0

0.0

14.6

35.2

26.6

0.0

0.0

0.0

14.3

26.6

41.9

0.0

0.0

0.0

0.0

0.0

0.0

8.5

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

3.3
Elastic constants [In]

1

2

3

4

5

6

35.5

21.9

28.0

0.0

0.0

0.0

21.9

35.5

28.0

0.0

0.0

0.0

28.0

28.0

29.5

0.0

0.0

0.0

0.0

0.0

0.0

6.7

0.0

0.0

0.0

0.0

0.0

0.0

6.7

0.0

0.0

0.0

0.0

0.0

0.0

0.7
Elastic constants [Sn]

1

2

3

4

5

6

40.4

8.6

17.4

0.0

0.0

0.0

8.6

40.4

17.4

0.0

0.0

0.0

17.4

17.4

43.1

0.0

0.0

0.0

0.0

0.0

0.0

1.5

0.0

0.0

0.0

0.0

0.0

0.0

1.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

30.8

24.0

24.0

0.0

0.0

0.0

24.0

30.8

24.0

0.0

0.0

0.0

24.0

24.0

30.8

0.0

0.0

0.0

0.0

0.0

0.0

9.4

0.0

0.0

0.0

0.0

0.0

0.0

9.4

0.0

0.0

0.0

0.0

0.0

0.0

9.4