polymlp-00180 (Tl-2024-07-19)

Energy distribution

../../../../_images/distribution2797.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred622.png

Equation of state

../../../../_images/polymlp_eos622.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep622.png

Phonon density of states

../../../../_images/polymlp_phonon_dos622.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-2.04692

-2.04703

icsd-31692-[Pu(mP16)]

-2.0469

-2.04678

icsd-52501-[Te(mP4)]

-2.04682

-2.04703

icsd-653381-[U]

-2.04673

-2.04693

icsd-236858-[O8]

-2.04649

-2.04742

icsd-42679-[Sb(mP4)]

-2.04519

-2.04644

icsd-76156-[bcc-W]

-2.04351

-2.04353

icsd-648333-[Pa]

-2.0435

-2.04352

icsd-656457-[Po(hR1)]

-2.04349

-2.04698

icsd-644520-[N2(epsilon)]

-2.04341

-2.04775

icsd-43216-[Sn(tI2)]

-2.04328

-2.04228

icsd-97742-[Sb2Te3]

-2.04327

-2.04409

icsd-246446-[Bi(III)]

-2.0432

-2.04384

icsd-109012-[Li(cI16)]

-2.04282

-2.04508

icsd-157920-[IrV]

-2.04272

-2.04586

icsd-52412-[Sc]

-2.04267

-2.04433

icsd-194468-[I2]

-2.04224

-2.04207

icsd-652633-[Sm]

-2.0365

-2.03564

icsd-30606-[Se(beta)]

-2.03462

-2.03634

icsd-187431-[CaHg2]

-2.03387

-2.03417

icsd-56897-[SmNiSb]

-2.03386

-2.03419

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

-2.03362

-2.03614

icsd-161381-[K(HP)]

-2.03154

-2.03046

icsd-52916-[La]

-2.03069

-2.02999

icsd-182587-[Nickeline-NiAs]

-2.03062

-2.03006

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

-2.0301

-2.02938

icsd-642937-[Mn(cP20)]

-2.02952

-2.02813

icsd-104296-[Hg(LT)]

-2.02845

-2.02856

icsd-52914-[ccp-Cu]

-2.02844

-2.0294

icsd-31829-[Graphite(3R)]

-2.02842

-2.02865

icsd-15535-[O2(hR2)]

-2.02841

-2.02862

icsd-653045-[Se(gamma)]

-2.02832

-2.02859

icsd-168172-[I(Immm)]

-2.02829

-2.03204

icsd-639810-[In]

-2.02828

-2.03205

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

-2.02787

-2.02844

icsd-280872-[Ta(tP30)]

-2.02779

-2.02837

icsd-76041-[U(beta)]

-2.02704

-2.02804

icsd-248500-[O2(mS4)]

-2.02698

-2.02502

icsd-108682-[Pr(hP6)]

-2.02678

-2.02764

icsd-189786-[Si(oS16)]

-2.02566

-2.03008

icsd-57192-[Cs(tP8)]

-2.02409

-2.02779

icsd-248474-[Pu(oF8)]

-2.02212

-2.02027

icsd-653797-[Pu(mS34)]

-2.0208

-2.02299

icsd-27249-[CO]

-2.01922

-2.01912

icsd-26482-[N2(cP8)]

-2.01919

-2.01915

icsd-108326-[Cr3Si]

-2.0144

-2.01279

icsd-31170-[C(P63mc)]

-2.01347

-2.0124

icsd-2091-[Se3S5]

-2.007

-2.01086

icsd-165725-[Co(tP28)]

-2.00606

-2.00642

icsd-105489-[FeB]

-2.00424

-2.00451

icsd-24892-[N2]

-2.00229

-2.00589

icsd-609832-[P(black)]

-2.0019

-2.00449

icsd-43539-[Ga(Cmcm)]

-2.00051

-1.99875

icsd-26463-[S12]

-1.99383

-1.99794

icsd-165132-[B28]

-1.99101

-1.99432

icsd-37090-[S6]

-1.98648

-1.98505

icsd-28540-[H2]

-1.9834

-1.98595

icsd-43251-[S8(Fddd)]

-1.98048

-1.98076

icsd-189460-[MnP]

-1.97578

-1.97607

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

-1.96426

-1.96393

icsd-162242-[Ca(III)]

-1.96409

-1.96465

icsd-109018-[Cs(HP)]

-1.96348

-1.96075

icsd-173517-[Ge(HP)]

-1.96071

-1.96145

icsd-653719-[Bi]

-1.95778

-1.95733

icsd-236662-[Sn]

-1.95772

-1.95729

icsd-56503-[GaSb]

-1.9577

-1.95731

icsd-188336-[(Ca8)xCa2]

-1.95186

-1.95397

icsd-162256-[Ga]

-1.9464

-1.94569

icsd-189436-[B(tP50)]

-1.9162

-1.91695

icsd-109027-[Sr(HP)]

-1.91441

-1.91399

icsd-616526-[As]

-1.91441

-1.91414

icsd-181082-[C(P1)]

-1.91441

-1.91483

icsd-43211-[Po(alpha)]

-1.91441

-1.91483

icsd-182732-[BN(P1)]

-1.91439

-1.91042

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

-1.87986

-1.87911

icsd-62747-[B(hR12)]

-1.87367

-1.87383

icsd-193439-[Graphite(2H)]

-1.8303

-1.83174

icsd-245950-[Ge(cF136)]

-1.82949

-1.82833

icsd-88815-[Graphite(oS16)]

-1.81615

-1.81423

icsd-185973-[C3N2]

-1.79478

-1.78855

icsd-245956-[Ge]

-1.76152

-1.76201

icsd-88820-[Si(HP)]

-1.76126

-1.76197

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

-1.67796

-1.67805

icsd-167204-[Ge(hP8)]

-1.67643

-1.67665

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

-1.66988

-1.67014

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

-1.66053

-1.66

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

123.0581

4.974

4.974

4.974

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0237

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

62.2593

3.5821

3.5821

5.6028

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.7104

3.2304

3.2304

3.2304

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

349.1069

7.0413

7.0413

7.0413

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.4961

3.4052

3.4052

3.2361

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

126.9008

3.2922

11.2813

3.4168

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

123.0581

4.974

4.974

4.974

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

131.4709

6.2743

6.2743

3.3397

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0237

3.9584

3.9584

3.9584

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

31.4

28.5

28.5

0.0

0.0

0.0

28.5

31.4

28.5

0.0

0.0

0.0

28.5

28.5

31.4

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

5.7

0.0

0.0

0.0

0.0

0.0

0.0

5.7
Elastic constants [bcc]

1

2

3

4

5

6

32.8

24.8

24.8

0.0

0.0

0.0

24.8

32.8

24.8

0.0

0.0

0.0

24.8

24.8

32.8

0.0

0.0

0.0

0.0

0.0

0.0

8.4

0.0

0.0

0.0

0.0

0.0

0.0

8.4

0.0

0.0

0.0

0.0

0.0

0.0

8.4
Elastic constants [hcp]

1

2

3

4

5

6

32.1

21.5

25.5

0.0

0.0

0.0

21.5

32.1

25.5

0.0

0.0

0.0

25.5

25.5

46.0

0.0

0.0

0.0

0.0

0.0

0.0

8.2

0.0

0.0

0.0

0.0

0.0

0.0

8.2

0.0

0.0

0.0

0.0

0.0

0.0

5.2
Elastic constants [sc]

1

2

3

4

5

6

41.9

12.0

12.0

0.0

0.0

0.0

12.0

41.9

12.0

0.0

0.0

0.0

12.0

12.0

41.9

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 [diamond]

1

2

3

4

5

6

9.0

16.2

16.2

0.0

0.0

0.0

16.2

9.0

16.2

0.0

0.0

0.0

16.2

16.2

9.0

0.0

0.0

0.0

0.0

0.0

0.0

12.7

0.0

0.0

0.0

0.0

0.0

0.0

12.7

0.0

0.0

0.0

0.0

0.0

0.0

12.7
Elastic constants [Ga]

1

2

3

4

5

6

48.9

12.7

12.7

0.0

0.0

0.0

12.7

36.8

25.3

0.0

0.0

0.0

12.7

25.3

36.8

0.0

0.0

0.0

0.0

0.0

0.0

5.8

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
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

47.5

17.7

15.8

0.0

0.0

0.0

17.7

38.2

27.2

0.0

0.0

0.0

15.8

27.2

38.4

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0

4.4
Elastic constants [In]

1

2

3

4

5

6

35.5

24.5

28.5

0.0

0.0

0.0

24.5

35.5

28.5

0.0

0.0

0.0

28.5

28.5

31.4

0.0

0.0

0.0

0.0

0.0

0.0

5.8

0.0

0.0

0.0

0.0

0.0

0.0

5.8

0.0

0.0

0.0

0.0

0.0

0.0

1.1
Elastic constants [Sn]

1

2

3

4

5

6

43.5

10.3

16.5

0.0

0.0

0.0

10.3

43.5

16.5

0.0

0.0

0.0

16.5

16.5

45.7

0.0

0.0

0.0

0.0

0.0

0.0

1.2

0.0

0.0

0.0

0.0

0.0

0.0

1.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

32.8

24.8

24.8

0.0

0.0

0.0

24.8

32.8

24.8

0.0

0.0

0.0

24.8

24.8

32.8

0.0

0.0

0.0

0.0

0.0

0.0

8.4

0.0

0.0

0.0

0.0

0.0

0.0

8.4

0.0

0.0

0.0

0.0

0.0

0.0

8.4