polymlp-00151 (Tl-2024-07-19)

Energy distribution

../../../../_images/distribution2795.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred620.png

Equation of state

../../../../_images/polymlp_eos620.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep620.png

Phonon density of states

../../../../_images/polymlp_phonon_dos620.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-31692-[Pu(mP16)]

-2.04559

-2.04678

icsd-652876-[hcp-Mg]

-2.04558

-2.04703

icsd-52501-[Te(mP4)]

-2.04548

-2.04703

icsd-653381-[U]

-2.04546

-2.04693

icsd-236858-[O8]

-2.04514

-2.04742

icsd-42679-[Sb(mP4)]

-2.04438

-2.04644

icsd-76156-[bcc-W]

-2.04348

-2.04353

icsd-648333-[Pa]

-2.04347

-2.04352

icsd-656457-[Po(hR1)]

-2.04345

-2.04698

icsd-644520-[N2(epsilon)]

-2.04337

-2.04775

icsd-43216-[Sn(tI2)]

-2.04325

-2.04228

icsd-97742-[Sb2Te3]

-2.04323

-2.04409

icsd-246446-[Bi(III)]

-2.04315

-2.04384

icsd-52412-[Sc]

-2.04256

-2.04433

icsd-157920-[IrV]

-2.04224

-2.04586

icsd-194468-[I2]

-2.04205

-2.04207

icsd-109012-[Li(cI16)]

-2.04154

-2.04508

icsd-652633-[Sm]

-2.03679

-2.03564

icsd-30606-[Se(beta)]

-2.03466

-2.03634

icsd-187431-[CaHg2]

-2.03419

-2.03417

icsd-56897-[SmNiSb]

-2.03418

-2.03419

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

-2.03355

-2.03614

icsd-161381-[K(HP)]

-2.03204

-2.03046

icsd-52916-[La]

-2.03148

-2.02999

icsd-182587-[Nickeline-NiAs]

-2.03134

-2.03006

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

-2.02908

-2.02938

icsd-104296-[Hg(LT)]

-2.02845

-2.02856

icsd-52914-[ccp-Cu]

-2.02843

-2.0294

icsd-31829-[Graphite(3R)]

-2.02842

-2.02865

icsd-168172-[I(Immm)]

-2.02841

-2.03204

icsd-15535-[O2(hR2)]

-2.0284

-2.02862

icsd-639810-[In]

-2.02839

-2.03205

icsd-653045-[Se(gamma)]

-2.02832

-2.02859

icsd-248500-[O2(mS4)]

-2.02743

-2.02502

icsd-642937-[Mn(cP20)]

-2.02726

-2.02813

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

-2.0268

-2.02844

icsd-280872-[Ta(tP30)]

-2.02671

-2.02837

icsd-108682-[Pr(hP6)]

-2.02668

-2.02764

icsd-76041-[U(beta)]

-2.02593

-2.02804

icsd-189786-[Si(oS16)]

-2.02526

-2.03008

icsd-248474-[Pu(oF8)]

-2.02349

-2.02027

icsd-57192-[Cs(tP8)]

-2.02263

-2.02779

icsd-653797-[Pu(mS34)]

-2.01957

-2.02299

icsd-27249-[CO]

-2.01854

-2.01912

icsd-26482-[N2(cP8)]

-2.01851

-2.01915

icsd-108326-[Cr3Si]

-2.0147

-2.01279

icsd-31170-[C(P63mc)]

-2.01361

-2.0124

icsd-2091-[Se3S5]

-2.00557

-2.01086

icsd-165725-[Co(tP28)]

-2.00484

-2.00642

icsd-105489-[FeB]

-2.00397

-2.00451

icsd-24892-[N2]

-2.00153

-2.00589

icsd-609832-[P(black)]

-2.00134

-2.00449

icsd-43539-[Ga(Cmcm)]

-2.00011

-1.99875

icsd-26463-[S12]

-1.99193

-1.99794

icsd-165132-[B28]

-1.99063

-1.99432

icsd-37090-[S6]

-1.98621

-1.98505

icsd-28540-[H2]

-1.9832

-1.98595

icsd-43251-[S8(Fddd)]

-1.98032

-1.98076

icsd-189460-[MnP]

-1.97449

-1.97607

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

-1.96422

-1.96393

icsd-109018-[Cs(HP)]

-1.9642

-1.96075

icsd-162242-[Ca(III)]

-1.96406

-1.96465

icsd-173517-[Ge(HP)]

-1.95956

-1.96145

icsd-653719-[Bi]

-1.95782

-1.95733

icsd-236662-[Sn]

-1.95756

-1.95729

icsd-56503-[GaSb]

-1.95755

-1.95731

icsd-188336-[(Ca8)xCa2]

-1.9513

-1.95397

icsd-162256-[Ga]

-1.9471

-1.94569

icsd-189436-[B(tP50)]

-1.91622

-1.91695

icsd-616526-[As]

-1.91434

-1.91414

icsd-109027-[Sr(HP)]

-1.91434

-1.91399

icsd-181082-[C(P1)]

-1.91434

-1.91483

icsd-43211-[Po(alpha)]

-1.91433

-1.91483

icsd-182732-[BN(P1)]

-1.91432

-1.91042

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

-1.87991

-1.87911

icsd-62747-[B(hR12)]

-1.87351

-1.87383

icsd-193439-[Graphite(2H)]

-1.83003

-1.83174

icsd-245950-[Ge(cF136)]

-1.82949

-1.82833

icsd-88815-[Graphite(oS16)]

-1.81624

-1.81423

icsd-185973-[C3N2]

-1.79506

-1.78855

icsd-245956-[Ge]

-1.76151

-1.76201

icsd-88820-[Si(HP)]

-1.76118

-1.76197

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

-1.67775

-1.67805

icsd-167204-[Ge(hP8)]

-1.67636

-1.67665

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

-1.67014

-1.67014

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

-1.6607

-1.66

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

123.0542

4.9739

4.9739

4.9739

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0423

3.9588

3.9588

3.9588

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.2212

3.5831

3.5831

5.5961

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.7074

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

349.3247

7.0428

7.0428

7.0428

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.5068

3.4048

3.4048

3.2379

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.2943

3.3076

11.2952

3.4072

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

123.0542

4.9739

4.9739

4.9739

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

131.5133

6.2712

6.2712

3.344

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0423

3.9588

3.9588

3.9588

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

31.4

30.5

30.5

0.0

0.0

0.0

30.5

31.4

30.5

0.0

0.0

0.0

30.5

30.5

31.4

0.0

0.0

0.0

0.0

0.0

0.0

6.3

0.0

0.0

0.0

0.0

0.0

0.0

6.3

0.0

0.0

0.0

0.0

0.0

0.0

6.3
Elastic constants [bcc]

1

2

3

4

5

6

33.9

25.8

25.8

0.0

0.0

0.0

25.8

33.9

25.8

0.0

0.0

0.0

25.8

25.8

33.9

0.0

0.0

0.0

0.0

0.0

0.0

8.8

0.0

0.0

0.0

0.0

0.0

0.0

8.8

0.0

0.0

0.0

0.0

0.0

0.0

8.8
Elastic constants [hcp]

1

2

3

4

5

6

29.7

18.8

21.4

0.0

0.0

0.0

18.8

29.7

21.4

0.0

0.0

0.0

21.4

21.4

43.9

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

5.2
Elastic constants [sc]

1

2

3

4

5

6

39.3

12.3

12.3

0.0

0.0

0.0

12.3

39.3

12.3

0.0

0.0

0.0

12.3

12.3

39.3

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

9.5

15.9

15.9

0.0

0.0

0.0

15.9

9.5

15.9

0.0

0.0

0.0

15.9

15.9

9.5

0.0

0.0

0.0

0.0

0.0

0.0

12.3

0.0

0.0

0.0

0.0

0.0

0.0

12.3

0.0

0.0

0.0

0.0

0.0

0.0

12.3
Elastic constants [Ga]

1

2

3

4

5

6

48.6

11.7

11.7

0.0

0.0

0.0

11.7

36.8

24.8

0.0

0.0

0.0

11.7

24.8

36.8

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

0.0
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

44.7

17.6

17.4

0.0

0.0

0.0

17.6

36.6

25.1

0.0

0.0

0.0

17.4

25.1

39.5

0.0

0.0

0.0

0.0

0.0

0.0

7.9

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

3.4
Elastic constants [In]

1

2

3

4

5

6

37.3

24.7

30.5

0.0

0.0

0.0

24.7

37.3

30.5

0.0

0.0

0.0

30.5

30.5

31.4

0.0

0.0

0.0

0.0

0.0

0.0

6.3

0.0

0.0

0.0

0.0

0.0

0.0

6.3

0.0

0.0

0.0

0.0

0.0

0.0

0.3
Elastic constants [Sn]

1

2

3

4

5

6

43.2

12.7

18.1

0.0

0.0

0.0

12.7

43.2

18.1

0.0

0.0

0.0

18.1

18.1

43.4

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

33.9

25.8

25.8

0.0

0.0

0.0

25.8

33.9

25.8

0.0

0.0

0.0

25.8

25.8

33.9

0.0

0.0

0.0

0.0

0.0

0.0

8.8

0.0

0.0

0.0

0.0

0.0

0.0

8.8

0.0

0.0

0.0

0.0

0.0

0.0

8.8