polymlp-00136 (Tl-2024-07-19)

Energy distribution

../../../../_images/distribution2794.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred619.png

Equation of state

../../../../_images/polymlp_eos619.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep619.png

Phonon density of states

../../../../_images/polymlp_phonon_dos619.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-2.04739

-2.04703

icsd-31692-[Pu(mP16)]

-2.04738

-2.04678

icsd-52501-[Te(mP4)]

-2.04729

-2.04703

icsd-653381-[U]

-2.04719

-2.04693

icsd-236858-[O8]

-2.04661

-2.04742

icsd-42679-[Sb(mP4)]

-2.04496

-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)]

-2.04336

-2.04775

icsd-43216-[Sn(tI2)]

-2.04328

-2.04228

icsd-246446-[Bi(III)]

-2.04321

-2.04384

icsd-97742-[Sb2Te3]

-2.04319

-2.04409

icsd-109012-[Li(cI16)]

-2.04312

-2.04508

icsd-52412-[Sc]

-2.04276

-2.04433

icsd-157920-[IrV]

-2.0427

-2.04586

icsd-194468-[I2]

-2.04236

-2.04207

icsd-652633-[Sm]

-2.0363

-2.03564

icsd-30606-[Se(beta)]

-2.03613

-2.03634

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

-2.03412

-2.03614

icsd-187431-[CaHg2]

-2.03377

-2.03417

icsd-56897-[SmNiSb]

-2.03376

-2.03419

icsd-161381-[K(HP)]

-2.03113

-2.03046

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

-2.03042

-2.02938

icsd-52916-[La]

-2.03041

-2.02999

icsd-182587-[Nickeline-NiAs]

-2.0303

-2.03006

icsd-189786-[Si(oS16)]

-2.02941

-2.03008

icsd-642937-[Mn(cP20)]

-2.02933

-2.02813

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

-2.0287

-2.02844

icsd-280872-[Ta(tP30)]

-2.0286

-2.02837

icsd-104296-[Hg(LT)]

-2.0285

-2.02856

icsd-52914-[ccp-Cu]

-2.02849

-2.0294

icsd-31829-[Graphite(3R)]

-2.02846

-2.02865

icsd-15535-[O2(hR2)]

-2.02845

-2.02862

icsd-76041-[U(beta)]

-2.0284

-2.02804

icsd-653045-[Se(gamma)]

-2.02839

-2.02859

icsd-168172-[I(Immm)]

-2.02836

-2.03204

icsd-639810-[In]

-2.02834

-2.03205

icsd-248500-[O2(mS4)]

-2.02708

-2.02502

icsd-108682-[Pr(hP6)]

-2.02699

-2.02764

icsd-57192-[Cs(tP8)]

-2.02515

-2.02779

icsd-653797-[Pu(mS34)]

-2.02299

-2.02299

icsd-248474-[Pu(oF8)]

-2.01999

-2.02027

icsd-26482-[N2(cP8)]

-2.01907

-2.01915

icsd-27249-[CO]

-2.01905

-2.01912

icsd-108326-[Cr3Si]

-2.01367

-2.01279

icsd-31170-[C(P63mc)]

-2.01343

-2.0124

icsd-2091-[Se3S5]

-2.00856

-2.01086

icsd-165725-[Co(tP28)]

-2.00672

-2.00642

icsd-105489-[FeB]

-2.00446

-2.00451

icsd-24892-[N2]

-2.00283

-2.00589

icsd-609832-[P(black)]

-2.00198

-2.00449

icsd-43539-[Ga(Cmcm)]

-1.99926

-1.99875

icsd-26463-[S12]

-1.99693

-1.99794

icsd-165132-[B28]

-1.99415

-1.99432

icsd-37090-[S6]

-1.98641

-1.98505

icsd-28540-[H2]

-1.98388

-1.98595

icsd-43251-[S8(Fddd)]

-1.98044

-1.98076

icsd-189460-[MnP]

-1.97627

-1.97607

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

-1.96392

-1.96393

icsd-162242-[Ca(III)]

-1.96376

-1.96465

icsd-109018-[Cs(HP)]

-1.9615

-1.96075

icsd-173517-[Ge(HP)]

-1.96114

-1.96145

icsd-236662-[Sn]

-1.95765

-1.95729

icsd-56503-[GaSb]

-1.95764

-1.95731

icsd-653719-[Bi]

-1.95734

-1.95733

icsd-188336-[(Ca8)xCa2]

-1.95318

-1.95397

icsd-162256-[Ga]

-1.94553

-1.94569

icsd-189436-[B(tP50)]

-1.91616

-1.91695

icsd-616526-[As]

-1.91445

-1.91414

icsd-109027-[Sr(HP)]

-1.91444

-1.91399

icsd-181082-[C(P1)]

-1.91444

-1.91483

icsd-43211-[Po(alpha)]

-1.91444

-1.91483

icsd-182732-[BN(P1)]

-1.91442

-1.91042

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

-1.87983

-1.87911

icsd-62747-[B(hR12)]

-1.87376

-1.87383

icsd-193439-[Graphite(2H)]

-1.83028

-1.83174

icsd-245950-[Ge(cF136)]

-1.8296

-1.82833

icsd-88815-[Graphite(oS16)]

-1.81595

-1.81423

icsd-185973-[C3N2]

-1.79353

-1.78855

icsd-245956-[Ge]

-1.76177

-1.76201

icsd-88820-[Si(HP)]

-1.76156

-1.76197

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

-1.67758

-1.67805

icsd-167204-[Ge(hP8)]

-1.67683

-1.67665

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

-1.66955

-1.67014

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

-1.66065

-1.66

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

123.1094

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

62.0118

3.9581

3.9581

3.9581

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.2364

3.5799

3.5799

5.6075

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.7139

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

348.9382

7.0402

7.0402

7.0402

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.4824

3.4048

3.4048

3.2355

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

126.8537

3.3

11.3144

3.3975

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.5547

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

131.3679

6.2714

6.2714

3.3401

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0118

3.9581

3.9581

3.9581

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

28.6

26.6

26.6

0.0

0.0

0.0

26.6

28.6

26.6

0.0

0.0

0.0

26.6

26.6

28.6

0.0

0.0

0.0

0.0

0.0

0.0

7.7

0.0

0.0

0.0

0.0

0.0

0.0

7.7

0.0

0.0

0.0

0.0

0.0

0.0

7.7
Elastic constants [bcc]

1

2

3

4

5

6

30.3

24.4

24.4

0.0

0.0

0.0

24.4

30.3

24.4

0.0

0.0

0.0

24.4

24.4

30.3

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

36.3

23.0

23.3

0.0

0.0

0.0

23.0

36.3

23.3

0.0

0.0

0.0

23.3

23.3

43.6

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

6.5
Elastic constants [sc]

1

2

3

4

5

6

45.9

9.7

9.7

0.0

0.0

0.0

9.7

45.9

9.7

0.0

0.0

0.0

9.7

9.7

45.9

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

5.6

17.1

17.1

0.0

0.0

0.0

17.1

5.6

17.1

0.0

0.0

0.0

17.1

17.1

5.6

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

0.0

0.0

0.0

0.0

0.0

0.0

12.6
Elastic constants [Ga]

1

2

3

4

5

6

43.7

12.6

12.6

0.0

0.0

0.0

12.6

36.3

24.5

0.0

0.0

0.0

12.6

24.5

36.3

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

43.0

14.9

13.7

0.0

0.0

0.0

14.9

33.1

26.3

0.0

0.0

0.0

13.7

26.3

41.1

0.0

0.0

0.0

0.0

0.0

0.0

7.7

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

3.2
Elastic constants [In]

1

2

3

4

5

6

35.6

19.6

26.6

0.0

0.0

0.0

19.6

35.6

26.6

0.0

0.0

0.0

26.6

26.6

28.6

0.0

0.0

0.0

0.0

0.0

0.0

7.8

0.0

0.0

0.0

0.0

0.0

0.0

7.8

0.0

0.0

0.0

0.0

0.0

0.0

1.2
Elastic constants [Sn]

1

2

3

4

5

6

43.5

11.8

16.2

0.0

0.0

0.0

11.8

43.5

16.2

0.0

0.0

0.0

16.2

16.2

40.3

0.0

0.0

0.0

0.0

0.0

0.0

1.8

0.0

0.0

0.0

0.0

0.0

0.0

1.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

30.3

24.4

24.4

0.0

0.0

0.0

24.4

30.3

24.4

0.0

0.0

0.0

24.4

24.4

30.3

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