polymlp-00252 (Tl-2024-07-19)

Energy distribution

../../../../_images/distribution2799.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred624.png

Equation of state

../../../../_images/polymlp_eos624.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep624.png

Phonon density of states

../../../../_images/polymlp_phonon_dos624.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-2.04756

-2.04703

icsd-31692-[Pu(mP16)]

-2.04754

-2.04678

icsd-52501-[Te(mP4)]

-2.04745

-2.04703

icsd-653381-[U]

-2.04737

-2.04693

icsd-236858-[O8]

-2.04673

-2.04742

icsd-42679-[Sb(mP4)]

-2.04486

-2.04644

icsd-109012-[Li(cI16)]

-2.04383

-2.04508

icsd-76156-[bcc-W]

-2.04348

-2.04353

icsd-648333-[Pa]

-2.04348

-2.04352

icsd-656457-[Po(hR1)]

-2.04346

-2.04698

icsd-644520-[N2(epsilon)]

-2.04339

-2.04775

icsd-43216-[Sn(tI2)]

-2.04329

-2.04228

icsd-97742-[Sb2Te3]

-2.04323

-2.04409

icsd-246446-[Bi(III)]

-2.04322

-2.04384

icsd-157920-[IrV]

-2.04283

-2.04586

icsd-52412-[Sc]

-2.04279

-2.04433

icsd-194468-[I2]

-2.04242

-2.04207

icsd-30606-[Se(beta)]

-2.03603

-2.03634

icsd-652633-[Sm]

-2.03602

-2.03564

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

-2.03414

-2.03614

icsd-187431-[CaHg2]

-2.03386

-2.03417

icsd-56897-[SmNiSb]

-2.03385

-2.03419

icsd-161381-[K(HP)]

-2.03102

-2.03046

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

-2.03082

-2.02938

icsd-52916-[La]

-2.03036

-2.02999

icsd-182587-[Nickeline-NiAs]

-2.03022

-2.03006

icsd-189786-[Si(oS16)]

-2.02985

-2.03008

icsd-642937-[Mn(cP20)]

-2.02907

-2.02813

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

-2.02871

-2.02844

icsd-280872-[Ta(tP30)]

-2.02861

-2.02837

icsd-104296-[Hg(LT)]

-2.02856

-2.02856

icsd-52914-[ccp-Cu]

-2.02854

-2.0294

icsd-31829-[Graphite(3R)]

-2.02852

-2.02865

icsd-15535-[O2(hR2)]

-2.02851

-2.02862

icsd-653045-[Se(gamma)]

-2.02848

-2.02859

icsd-76041-[U(beta)]

-2.02845

-2.02804

icsd-639810-[In]

-2.02834

-2.03205

icsd-168172-[I(Immm)]

-2.02834

-2.03204

icsd-108682-[Pr(hP6)]

-2.02738

-2.02764

icsd-248500-[O2(mS4)]

-2.02688

-2.02502

icsd-57192-[Cs(tP8)]

-2.0254

-2.02779

icsd-653797-[Pu(mS34)]

-2.02309

-2.02299

icsd-248474-[Pu(oF8)]

-2.01975

-2.02027

icsd-26482-[N2(cP8)]

-2.01909

-2.01915

icsd-27249-[CO]

-2.01907

-2.01912

icsd-108326-[Cr3Si]

-2.01361

-2.01279

icsd-31170-[C(P63mc)]

-2.0134

-2.0124

icsd-2091-[Se3S5]

-2.00973

-2.01086

icsd-165725-[Co(tP28)]

-2.00701

-2.00642

icsd-105489-[FeB]

-2.00442

-2.00451

icsd-24892-[N2]

-2.00279

-2.00589

icsd-609832-[P(black)]

-2.00198

-2.00449

icsd-43539-[Ga(Cmcm)]

-1.99932

-1.99875

icsd-26463-[S12]

-1.9973

-1.99794

icsd-165132-[B28]

-1.99422

-1.99432

icsd-37090-[S6]

-1.98534

-1.98505

icsd-28540-[H2]

-1.98402

-1.98595

icsd-43251-[S8(Fddd)]

-1.98042

-1.98076

icsd-189460-[MnP]

-1.9763

-1.97607

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

-1.96384

-1.96393

icsd-162242-[Ca(III)]

-1.96368

-1.96465

icsd-109018-[Cs(HP)]

-1.96135

-1.96075

icsd-173517-[Ge(HP)]

-1.96128

-1.96145

icsd-236662-[Sn]

-1.95769

-1.95729

icsd-56503-[GaSb]

-1.95768

-1.95731

icsd-653719-[Bi]

-1.95696

-1.95733

icsd-188336-[(Ca8)xCa2]

-1.95328

-1.95397

icsd-162256-[Ga]

-1.94547

-1.94569

icsd-189436-[B(tP50)]

-1.91612

-1.91695

icsd-616526-[As]

-1.91446

-1.91414

icsd-109027-[Sr(HP)]

-1.91445

-1.91399

icsd-181082-[C(P1)]

-1.91445

-1.91483

icsd-43211-[Po(alpha)]

-1.91444

-1.91483

icsd-182732-[BN(P1)]

-1.91443

-1.91042

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

-1.87984

-1.87911

icsd-62747-[B(hR12)]

-1.87368

-1.87383

icsd-193439-[Graphite(2H)]

-1.83029

-1.83174

icsd-245950-[Ge(cF136)]

-1.82959

-1.82833

icsd-88815-[Graphite(oS16)]

-1.81593

-1.81423

icsd-185973-[C3N2]

-1.79361

-1.78855

icsd-245956-[Ge]

-1.76174

-1.76201

icsd-88820-[Si(HP)]

-1.76154

-1.76197

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

-1.67757

-1.67805

icsd-167204-[Ge(hP8)]

-1.67679

-1.67665

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

-1.66958

-1.67014

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

-1.6606

-1.66

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

123.123

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

62.0033

3.958

3.958

3.958

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.2114

3.5788

3.5788

5.6088

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.7125

3.2305

3.2305

3.2305

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

348.8853

7.0398

7.0398

7.0398

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.4806

3.4049

3.4049

3.235

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

126.8696

3.2984

11.3315

3.3944

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.5616

3.5177

3.5177

4.9749

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

131.3698

6.2703

6.2703

3.3413

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0033

3.958

3.958

3.958

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

29.6

27.1

27.1

0.0

0.0

0.0

27.1

29.6

27.1

0.0

0.0

0.0

27.1

27.1

29.6

0.0

0.0

0.0

0.0

0.0

0.0

8.3

0.0

0.0

0.0

0.0

0.0

0.0

8.3

0.0

0.0

0.0

0.0

0.0

0.0

8.3
Elastic constants [bcc]

1

2

3

4

5

6

30.8

24.2

24.2

0.0

0.0

0.0

24.2

30.8

24.2

0.0

0.0

0.0

24.2

24.2

30.8

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

9.0
Elastic constants [hcp]

1

2

3

4

5

6

35.8

21.9

23.5

0.0

0.0

0.0

21.9

35.8

23.5

0.0

0.0

0.0

23.5

23.5

45.8

0.0

0.0

0.0

0.0

0.0

0.0

7.3

0.0

0.0

0.0

0.0

0.0

0.0

7.3

0.0

0.0

0.0

0.0

0.0

0.0

6.8
Elastic constants [sc]

1

2

3

4

5

6

46.4

10.1

10.1

0.0

0.0

0.0

10.1

46.4

10.1

0.0

0.0

0.0

10.1

10.1

46.4

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

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

6.9

16.8

16.8

0.0

0.0

0.0

16.8

6.9

16.8

0.0

0.0

0.0

16.8

16.8

6.9

0.0

0.0

0.0

0.0

0.0

0.0

12.2

0.0

0.0

0.0

0.0

0.0

0.0

12.2

0.0

0.0

0.0

0.0

0.0

0.0

12.2
Elastic constants [Ga]

1

2

3

4

5

6

43.3

13.1

13.1

0.0

0.0

0.0

13.1

34.9

25.9

0.0

0.0

0.0

13.1

25.9

34.9

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

42.1

15.3

16.0

0.0

0.0

0.0

15.3

32.8

27.8

0.0

0.0

0.0

16.0

27.8

44.4

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

2.2
Elastic constants [In]

1

2

3

4

5

6

36.9

20.1

27.1

0.0

0.0

0.0

20.1

36.9

27.1

0.0

0.0

0.0

27.1

27.1

29.6

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

7.9

0.0

0.0

0.0

0.0

0.0

0.0

1.5
Elastic constants [Sn]

1

2

3

4

5

6

44.1

10.6

14.2

0.0

0.0

0.0

10.6

44.1

14.2

0.0

0.0

0.0

14.2

14.2

37.6

0.0

0.0

0.0

0.0

0.0

0.0

2.6

0.0

0.0

0.0

0.0

0.0

0.0

2.6

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

24.2

24.2

0.0

0.0

0.0

24.2

30.8

24.2

0.0

0.0

0.0

24.2

24.2

30.8

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

9.0