polymlp-00122 (Tl-2024-07-19)

Energy distribution

../../../../_images/distribution2793.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred618.png

Equation of state

../../../../_images/polymlp_eos618.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep618.png

Phonon density of states

../../../../_images/polymlp_phonon_dos618.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-2.04557

-2.04703

icsd-31692-[Pu(mP16)]

-2.04552

-2.04678

icsd-52501-[Te(mP4)]

-2.04544

-2.04703

icsd-653381-[U]

-2.04523

-2.04693

icsd-236858-[O8]

-2.04448

-2.04742

icsd-76156-[bcc-W]

-2.04361

-2.04353

icsd-648333-[Pa]

-2.04361

-2.04352

icsd-656457-[Po(hR1)]

-2.0436

-2.04698

icsd-644520-[N2(epsilon)]

-2.04352

-2.04775

icsd-43216-[Sn(tI2)]

-2.04338

-2.04228

icsd-97742-[Sb2Te3]

-2.04334

-2.04409

icsd-246446-[Bi(III)]

-2.04327

-2.04384

icsd-42679-[Sb(mP4)]

-2.04321

-2.04644

icsd-52412-[Sc]

-2.04265

-2.04433

icsd-194468-[I2]

-2.04213

-2.04207

icsd-157920-[IrV]

-2.04202

-2.04586

icsd-109012-[Li(cI16)]

-2.03982

-2.04508

icsd-652633-[Sm]

-2.03747

-2.03564

icsd-30606-[Se(beta)]

-2.03386

-2.03634

icsd-187431-[CaHg2]

-2.03317

-2.03417

icsd-56897-[SmNiSb]

-2.03315

-2.03419

icsd-52916-[La]

-2.033

-2.02999

icsd-182587-[Nickeline-NiAs]

-2.03281

-2.03006

icsd-161381-[K(HP)]

-2.03274

-2.03046

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

-2.03261

-2.03614

icsd-104296-[Hg(LT)]

-2.02848

-2.02856

icsd-52914-[ccp-Cu]

-2.02846

-2.0294

icsd-31829-[Graphite(3R)]

-2.02845

-2.02865

icsd-15535-[O2(hR2)]

-2.02843

-2.02862

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

-2.02841

-2.02938

icsd-653045-[Se(gamma)]

-2.02833

-2.02859

icsd-639810-[In]

-2.0282

-2.03205

icsd-168172-[I(Immm)]

-2.02819

-2.03204

icsd-642937-[Mn(cP20)]

-2.02716

-2.02813

icsd-248500-[O2(mS4)]

-2.02707

-2.02502

icsd-108682-[Pr(hP6)]

-2.02638

-2.02764

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

-2.02594

-2.02844

icsd-280872-[Ta(tP30)]

-2.02584

-2.02837

icsd-76041-[U(beta)]

-2.0252

-2.02804

icsd-248474-[Pu(oF8)]

-2.02457

-2.02027

icsd-189786-[Si(oS16)]

-2.02402

-2.03008

icsd-57192-[Cs(tP8)]

-2.02209

-2.02779

icsd-653797-[Pu(mS34)]

-2.01921

-2.02299

icsd-26482-[N2(cP8)]

-2.01851

-2.01915

icsd-27249-[CO]

-2.01849

-2.01912

icsd-108326-[Cr3Si]

-2.01618

-2.01279

icsd-31170-[C(P63mc)]

-2.01251

-2.0124

icsd-2091-[Se3S5]

-2.00562

-2.01086

icsd-105489-[FeB]

-2.00534

-2.00451

icsd-165725-[Co(tP28)]

-2.00457

-2.00642

icsd-24892-[N2]

-2.00115

-2.00589

icsd-43539-[Ga(Cmcm)]

-1.99982

-1.99875

icsd-609832-[P(black)]

-1.99968

-2.00449

icsd-26463-[S12]

-1.99264

-1.99794

icsd-165132-[B28]

-1.98611

-1.99432

icsd-28540-[H2]

-1.98286

-1.98595

icsd-37090-[S6]

-1.9825

-1.98505

icsd-43251-[S8(Fddd)]

-1.98114

-1.98076

icsd-189460-[MnP]

-1.97403

-1.97607

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

-1.96407

-1.96393

icsd-162242-[Ca(III)]

-1.96389

-1.96465

icsd-109018-[Cs(HP)]

-1.96243

-1.96075

icsd-653719-[Bi]

-1.95882

-1.95733

icsd-173517-[Ge(HP)]

-1.95875

-1.96145

icsd-236662-[Sn]

-1.95807

-1.95729

icsd-56503-[GaSb]

-1.95806

-1.95731

icsd-188336-[(Ca8)xCa2]

-1.95055

-1.95397

icsd-162256-[Ga]

-1.94851

-1.94569

icsd-189436-[B(tP50)]

-1.91584

-1.91695

icsd-109027-[Sr(HP)]

-1.91418

-1.91399

icsd-181082-[C(P1)]

-1.91418

-1.91483

icsd-616526-[As]

-1.91418

-1.91414

icsd-43211-[Po(alpha)]

-1.91418

-1.91483

icsd-182732-[BN(P1)]

-1.91416

-1.91042

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

-1.8808

-1.87911

icsd-62747-[B(hR12)]

-1.87117

-1.87383

icsd-193439-[Graphite(2H)]

-1.83003

-1.83174

icsd-245950-[Ge(cF136)]

-1.82943

-1.82833

icsd-88815-[Graphite(oS16)]

-1.81708

-1.81423

icsd-185973-[C3N2]

-1.79633

-1.78855

icsd-245956-[Ge]

-1.76196

-1.76201

icsd-88820-[Si(HP)]

-1.76175

-1.76197

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

-1.67822

-1.67805

icsd-167204-[Ge(hP8)]

-1.67563

-1.67665

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

-1.67102

-1.67014

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

-1.66223

-1.66

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

123.1124

4.9747

4.9747

4.9747

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.015

3.9582

3.9582

3.9582

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.2073

3.5736

3.5736

5.6247

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.7088

3.2303

3.2303

3.2303

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

349.3936

7.0432

7.0432

7.0432

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.5055

3.4066

3.4066

3.2344

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.7832

3.3299

11.2363

3.4153

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.5562

3.5176

3.5176

4.9747

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

131.4399

6.2712

6.2712

3.3422

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.015

3.9582

3.9582

3.9582

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

30.0

24.7

24.7

0.0

0.0

0.0

24.7

30.0

24.7

0.0

0.0

0.0

24.7

24.7

30.0

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

34.1

25.6

25.6

0.0

0.0

0.0

25.6

34.1

25.6

0.0

0.0

0.0

25.6

25.6

34.1

0.0

0.0

0.0

0.0

0.0

0.0

9.9

0.0

0.0

0.0

0.0

0.0

0.0

9.9

0.0

0.0

0.0

0.0

0.0

0.0

9.9
Elastic constants [hcp]

1

2

3

4

5

6

34.8

20.2

22.4

0.0

0.0

0.0

20.2

34.8

22.4

0.0

0.0

0.0

22.4

22.4

42.6

0.0

0.0

0.0

0.0

0.0

0.0

7.5

0.0

0.0

0.0

0.0

0.0

0.0

7.5

0.0

0.0

0.0

0.0

0.0

0.0

6.8
Elastic constants [sc]

1

2

3

4

5

6

40.7

12.0

12.0

0.0

0.0

0.0

12.0

40.7

12.0

0.0

0.0

0.0

12.0

12.0

40.7

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [diamond]

1

2

3

4

5

6

9.3

15.8

15.8

0.0

0.0

0.0

15.8

9.3

15.8

0.0

0.0

0.0

15.8

15.8

9.3

0.0

0.0

0.0

0.0

0.0

0.0

12.4

0.0

0.0

0.0

0.0

0.0

0.0

12.4

0.0

0.0

0.0

0.0

0.0

0.0

12.4
Elastic constants [Ga]

1

2

3

4

5

6

42.0

12.5

12.5

0.0

0.0

0.0

12.5

36.3

27.2

0.0

0.0

0.0

12.5

27.2

36.3

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

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

41.3

16.8

13.8

0.0

0.0

0.0

16.8

34.1

25.7

0.0

0.0

0.0

13.8

25.7

36.8

0.0

0.0

0.0

0.0

0.0

0.0

6.9

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

2.8
Elastic constants [In]

1

2

3

4

5

6

34.4

20.4

24.7

0.0

0.0

0.0

20.4

34.4

24.7

0.0

0.0

0.0

24.7

24.7

30.0

0.0

0.0

0.0

0.0

0.0

0.0

7.2

0.0

0.0

0.0

0.0

0.0

0.0

7.2

0.0

0.0

0.0

0.0

0.0

0.0

2.0
Elastic constants [Sn]

1

2

3

4

5

6

45.1

12.7

22.5

0.0

0.0

0.0

12.7

45.1

22.5

0.0

0.0

0.0

22.5

22.5

45.9

0.0

0.0

0.0

0.0

0.0

0.0

0.5

0.0

0.0

0.0

0.0

0.0

0.0

0.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

34.1

25.6

25.6

0.0

0.0

0.0

25.6

34.1

25.6

0.0

0.0

0.0

25.6

25.6

34.1

0.0

0.0

0.0

0.0

0.0

0.0

9.9

0.0

0.0

0.0

0.0

0.0

0.0

9.9

0.0

0.0

0.0

0.0

0.0

0.0

9.9