polymlp-00253 (Tl-2024-07-19)

Energy distribution

../../../../_images/distribution2800.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred625.png

Equation of state

../../../../_images/polymlp_eos625.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep625.png

Phonon density of states

../../../../_images/polymlp_phonon_dos625.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-2.04754

-2.04703

icsd-31692-[Pu(mP16)]

-2.04753

-2.04678

icsd-52501-[Te(mP4)]

-2.04744

-2.04703

icsd-653381-[U]

-2.04742

-2.04693

icsd-236858-[O8]

-2.0468

-2.04742

icsd-42679-[Sb(mP4)]

-2.04493

-2.04644

icsd-109012-[Li(cI16)]

-2.04421

-2.04508

icsd-76156-[bcc-W]

-2.04348

-2.04353

icsd-648333-[Pa]

-2.04348

-2.04352

icsd-656457-[Po(hR1)]

-2.04347

-2.04698

icsd-644520-[N2(epsilon)]

-2.04339

-2.04775

icsd-43216-[Sn(tI2)]

-2.04329

-2.04228

icsd-97742-[Sb2Te3]

-2.04325

-2.04409

icsd-246446-[Bi(III)]

-2.04324

-2.04384

icsd-157920-[IrV]

-2.04292

-2.04586

icsd-52412-[Sc]

-2.04283

-2.04433

icsd-194468-[I2]

-2.0425

-2.04207

icsd-30606-[Se(beta)]

-2.03604

-2.03634

icsd-652633-[Sm]

-2.03584

-2.03564

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

-2.03416

-2.03614

icsd-187431-[CaHg2]

-2.03386

-2.03417

icsd-56897-[SmNiSb]

-2.03385

-2.03419

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

-2.03105

-2.02938

icsd-161381-[K(HP)]

-2.03095

-2.03046

icsd-52916-[La]

-2.03037

-2.02999

icsd-182587-[Nickeline-NiAs]

-2.03023

-2.03006

icsd-189786-[Si(oS16)]

-2.02959

-2.03008

icsd-642937-[Mn(cP20)]

-2.029

-2.02813

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

-2.02877

-2.02844

icsd-280872-[Ta(tP30)]

-2.02867

-2.02837

icsd-104296-[Hg(LT)]

-2.02857

-2.02856

icsd-52914-[ccp-Cu]

-2.02855

-2.0294

icsd-31829-[Graphite(3R)]

-2.02853

-2.02865

icsd-76041-[U(beta)]

-2.02852

-2.02804

icsd-15535-[O2(hR2)]

-2.02852

-2.02862

icsd-653045-[Se(gamma)]

-2.02849

-2.02859

icsd-639810-[In]

-2.0283

-2.03205

icsd-168172-[I(Immm)]

-2.0283

-2.03204

icsd-108682-[Pr(hP6)]

-2.02745

-2.02764

icsd-248500-[O2(mS4)]

-2.02686

-2.02502

icsd-57192-[Cs(tP8)]

-2.0256

-2.02779

icsd-653797-[Pu(mS34)]

-2.02307

-2.02299

icsd-248474-[Pu(oF8)]

-2.0197

-2.02027

icsd-26482-[N2(cP8)]

-2.0191

-2.01915

icsd-27249-[CO]

-2.01908

-2.01912

icsd-108326-[Cr3Si]

-2.01358

-2.01279

icsd-31170-[C(P63mc)]

-2.01344

-2.0124

icsd-2091-[Se3S5]

-2.01014

-2.01086

icsd-165725-[Co(tP28)]

-2.00689

-2.00642

icsd-105489-[FeB]

-2.00443

-2.00451

icsd-24892-[N2]

-2.00278

-2.00589

icsd-609832-[P(black)]

-2.00197

-2.00449

icsd-43539-[Ga(Cmcm)]

-1.99928

-1.99875

icsd-26463-[S12]

-1.99731

-1.99794

icsd-165132-[B28]

-1.99439

-1.99432

icsd-37090-[S6]

-1.98522

-1.98505

icsd-28540-[H2]

-1.98395

-1.98595

icsd-43251-[S8(Fddd)]

-1.98041

-1.98076

icsd-189460-[MnP]

-1.9763

-1.97607

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

-1.96379

-1.96393

icsd-162242-[Ca(III)]

-1.96364

-1.96465

icsd-173517-[Ge(HP)]

-1.96122

-1.96145

icsd-109018-[Cs(HP)]

-1.96121

-1.96075

icsd-236662-[Sn]

-1.9577

-1.95729

icsd-56503-[GaSb]

-1.95769

-1.95731

icsd-653719-[Bi]

-1.95689

-1.95733

icsd-188336-[(Ca8)xCa2]

-1.95337

-1.95397

icsd-162256-[Ga]

-1.94542

-1.94569

icsd-189436-[B(tP50)]

-1.91609

-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)]

-1.91445

-1.91483

icsd-182732-[BN(P1)]

-1.91443

-1.91042

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

-1.87981

-1.87911

icsd-62747-[B(hR12)]

-1.87368

-1.87383

icsd-193439-[Graphite(2H)]

-1.83025

-1.83174

icsd-245950-[Ge(cF136)]

-1.82958

-1.82833

icsd-88815-[Graphite(oS16)]

-1.81595

-1.81423

icsd-185973-[C3N2]

-1.79367

-1.78855

icsd-245956-[Ge]

-1.76171

-1.76201

icsd-88820-[Si(HP)]

-1.76151

-1.76197

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

-1.6776

-1.67805

icsd-167204-[Ge(hP8)]

-1.67681

-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

123.1295

4.9749

4.9749

4.9749

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0067

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

62.215

3.5795

3.5795

5.6068

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.7156

3.2306

3.2306

3.2306

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

348.8604

7.0396

7.0396

7.0396

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.4851

3.4051

3.4051

3.2352

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

126.8246

3.2976

11.3296

3.3946

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.5648

3.5178

3.5178

4.975

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

131.348

6.2704

6.2704

3.3406

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0067

3.958

3.958

3.958

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

30.5

26.7

26.7

0.0

0.0

0.0

26.7

30.5

26.7

0.0

0.0

0.0

26.7

26.7

30.5

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

7.8
Elastic constants [bcc]

1

2

3

4

5

6

30.5

23.9

23.9

0.0

0.0

0.0

23.9

30.5

23.9

0.0

0.0

0.0

23.9

23.9

30.5

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

8.6
Elastic constants [hcp]

1

2

3

4

5

6

35.0

21.6

23.9

0.0

0.0

0.0

21.6

35.0

23.9

0.0

0.0

0.0

23.9

23.9

47.4

0.0

0.0

0.0

0.0

0.0

0.0

7.0

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

6.5
Elastic constants [sc]

1

2

3

4

5

6

46.4

10.3

10.3

0.0

0.0

0.0

10.3

46.4

10.3

0.0

0.0

0.0

10.3

10.3

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

7.7

16.9

16.9

0.0

0.0

0.0

16.9

7.7

16.9

0.0

0.0

0.0

16.9

16.9

7.7

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

42.4

12.7

12.7

0.0

0.0

0.0

12.7

33.6

24.8

0.0

0.0

0.0

12.7

24.8

33.6

0.0

0.0

0.0

0.0

0.0

0.0

4.8

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

42.6

15.0

15.3

0.0

0.0

0.0

15.0

30.9

25.9

0.0

0.0

0.0

15.3

25.9

44.5

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

2.0
Elastic constants [In]

1

2

3

4

5

6

36.6

20.7

26.7

0.0

0.0

0.0

20.7

36.6

26.7

0.0

0.0

0.0

26.7

26.7

30.5

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

1.6
Elastic constants [Sn]

1

2

3

4

5

6

44.2

10.1

14.6

0.0

0.0

0.0

10.1

44.2

14.6

0.0

0.0

0.0

14.6

14.6

36.6

0.0

0.0

0.0

0.0

0.0

0.0

2.8

0.0

0.0

0.0

0.0

0.0

0.0

2.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

30.5

23.9

23.9

0.0

0.0

0.0

23.9

30.5

23.9

0.0

0.0

0.0

23.9

23.9

30.5

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

8.6