polymlp-00189 (Tl-2024-07-19)

Energy distribution

../../../../_images/distribution2798.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred623.png

Equation of state

../../../../_images/polymlp_eos623.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep623.png

Phonon density of states

../../../../_images/polymlp_phonon_dos623.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-2.0474

-2.04703

icsd-31692-[Pu(mP16)]

-2.04739

-2.04678

icsd-52501-[Te(mP4)]

-2.04728

-2.04703

icsd-653381-[U]

-2.04716

-2.04693

icsd-236858-[O8]

-2.04648

-2.04742

icsd-42679-[Sb(mP4)]

-2.04492

-2.04644

icsd-76156-[bcc-W]

-2.04349

-2.04353

icsd-648333-[Pa]

-2.04349

-2.04352

icsd-656457-[Po(hR1)]

-2.04347

-2.04698

icsd-644520-[N2(epsilon)]

-2.0434

-2.04775

icsd-43216-[Sn(tI2)]

-2.04331

-2.04228

icsd-109012-[Li(cI16)]

-2.04329

-2.04508

icsd-97742-[Sb2Te3]

-2.04323

-2.04409

icsd-246446-[Bi(III)]

-2.04323

-2.04384

icsd-52412-[Sc]

-2.04276

-2.04433

icsd-157920-[IrV]

-2.04269

-2.04586

icsd-194468-[I2]

-2.04235

-2.04207

icsd-652633-[Sm]

-2.0364

-2.03564

icsd-30606-[Se(beta)]

-2.03591

-2.03634

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

-2.03413

-2.03614

icsd-187431-[CaHg2]

-2.03379

-2.03417

icsd-56897-[SmNiSb]

-2.03378

-2.03419

icsd-161381-[K(HP)]

-2.03092

-2.03046

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

-2.03061

-2.02938

icsd-52916-[La]

-2.03037

-2.02999

icsd-182587-[Nickeline-NiAs]

-2.03027

-2.03006

icsd-642937-[Mn(cP20)]

-2.03002

-2.02813

icsd-189786-[Si(oS16)]

-2.02872

-2.03008

icsd-104296-[Hg(LT)]

-2.02857

-2.02856

icsd-52914-[ccp-Cu]

-2.02854

-2.0294

icsd-31829-[Graphite(3R)]

-2.02853

-2.02865

icsd-15535-[O2(hR2)]

-2.02852

-2.02862

icsd-653045-[Se(gamma)]

-2.02844

-2.02859

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

-2.02844

-2.02844

icsd-168172-[I(Immm)]

-2.02843

-2.03204

icsd-639810-[In]

-2.02841

-2.03205

icsd-280872-[Ta(tP30)]

-2.02835

-2.02837

icsd-76041-[U(beta)]

-2.02809

-2.02804

icsd-248500-[O2(mS4)]

-2.02712

-2.02502

icsd-108682-[Pr(hP6)]

-2.027

-2.02764

icsd-57192-[Cs(tP8)]

-2.02502

-2.02779

icsd-653797-[Pu(mS34)]

-2.02287

-2.02299

icsd-248474-[Pu(oF8)]

-2.01982

-2.02027

icsd-26482-[N2(cP8)]

-2.01922

-2.01915

icsd-27249-[CO]

-2.0192

-2.01912

icsd-108326-[Cr3Si]

-2.01389

-2.01279

icsd-31170-[C(P63mc)]

-2.01333

-2.0124

icsd-2091-[Se3S5]

-2.00853

-2.01086

icsd-165725-[Co(tP28)]

-2.00661

-2.00642

icsd-105489-[FeB]

-2.0044

-2.00451

icsd-24892-[N2]

-2.00271

-2.00589

icsd-609832-[P(black)]

-2.00196

-2.00449

icsd-43539-[Ga(Cmcm)]

-1.9999

-1.99875

icsd-26463-[S12]

-1.99644

-1.99794

icsd-165132-[B28]

-1.99352

-1.99432

icsd-37090-[S6]

-1.98699

-1.98505

icsd-28540-[H2]

-1.98393

-1.98595

icsd-43251-[S8(Fddd)]

-1.98051

-1.98076

icsd-189460-[MnP]

-1.9761

-1.97607

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

-1.9639

-1.96393

icsd-162242-[Ca(III)]

-1.96375

-1.96465

icsd-109018-[Cs(HP)]

-1.96181

-1.96075

icsd-173517-[Ge(HP)]

-1.9609

-1.96145

icsd-236662-[Sn]

-1.95757

-1.95729

icsd-56503-[GaSb]

-1.95755

-1.95731

icsd-653719-[Bi]

-1.95734

-1.95733

icsd-188336-[(Ca8)xCa2]

-1.95305

-1.95397

icsd-162256-[Ga]

-1.94563

-1.94569

icsd-189436-[B(tP50)]

-1.91616

-1.91695

icsd-616526-[As]

-1.91442

-1.91414

icsd-109027-[Sr(HP)]

-1.91441

-1.91399

icsd-181082-[C(P1)]

-1.91441

-1.91483

icsd-43211-[Po(alpha)]

-1.91441

-1.91483

icsd-182732-[BN(P1)]

-1.91439

-1.91042

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

-1.87973

-1.87911

icsd-62747-[B(hR12)]

-1.87369

-1.87383

icsd-193439-[Graphite(2H)]

-1.83038

-1.83174

icsd-245950-[Ge(cF136)]

-1.82955

-1.82833

icsd-88815-[Graphite(oS16)]

-1.81599

-1.81423

icsd-185973-[C3N2]

-1.79382

-1.78855

icsd-245956-[Ge]

-1.76167

-1.76201

icsd-88820-[Si(HP)]

-1.76145

-1.76197

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

-1.67755

-1.67805

icsd-167204-[Ge(hP8)]

-1.67671

-1.67665

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

-1.66956

-1.67014

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

-1.66078

-1.66

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

123.1388

4.9751

4.9751

4.9751

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0108

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

62.2132

3.5808

3.5808

5.6026

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

33.7148

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

348.8997

7.0399

7.0399

7.0399

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.4848

3.4046

3.4046

3.2361

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.0605

3.3031

11.3457

3.3904

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

61.5695

3.5179

3.5179

4.975

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

131.3695

6.2731

6.2731

3.3384

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

62.0109

3.9581

3.9581

3.9581

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

30.5

28.1

28.1

0.0

0.0

0.0

28.1

30.5

28.1

0.0

0.0

0.0

28.1

28.1

30.5

0.0

0.0

0.0

0.0

0.0

0.0

7.6

0.0

0.0

0.0

0.0

0.0

0.0

7.6

0.0

0.0

0.0

0.0

0.0

0.0

7.6
Elastic constants [bcc]

1

2

3

4

5

6

30.6

24.0

24.0

0.0

0.0

0.0

24.0

30.6

24.0

0.0

0.0

0.0

24.0

24.0

30.6

0.0

0.0

0.0

0.0

0.0

0.0

9.5

0.0

0.0

0.0

0.0

0.0

0.0

9.5

0.0

0.0

0.0

0.0

0.0

0.0

9.5
Elastic constants [hcp]

1

2

3

4

5

6

37.5

24.1

23.4

0.0

0.0

0.0

24.1

37.6

23.4

0.0

0.0

0.0

23.4

23.4

39.1

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

6.3
Elastic constants [sc]

1

2

3

4

5

6

45.6

10.2

10.2

0.0

0.0

0.0

10.2

45.6

10.2

0.0

0.0

0.0

10.2

10.2

45.6

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [diamond]

1

2

3

4

5

6

6.2

16.6

16.6

0.0

0.0

0.0

16.6

6.2

16.6

0.0

0.0

0.0

16.6

16.6

6.2

0.0

0.0

0.0

0.0

0.0

0.0

12.5

0.0

0.0

0.0

0.0

0.0

0.0

12.5

0.0

0.0

0.0

0.0

0.0

0.0

12.5
Elastic constants [Ga]

1

2

3

4

5

6

45.7

13.5

13.5

0.0

0.0

0.0

13.5

36.8

25.9

0.0

0.0

0.0

13.5

25.9

36.8

0.0

0.0

0.0

0.0

0.0

0.0

5.5

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
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

46.4

13.2

12.1

0.0

0.0

0.0

13.2

36.2

27.3

0.0

0.0

0.0

12.1

27.3

43.7

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

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

37.2

21.4

28.1

0.0

0.0

0.0

21.4

37.2

28.1

0.0

0.0

0.0

28.1

28.1

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

1.0
Elastic constants [Sn]

1

2

3

4

5

6

42.0

8.9

16.0

0.0

0.0

0.0

8.9

42.0

16.0

0.0

0.0

0.0

16.0

16.0

39.7

0.0

0.0

0.0

0.0

0.0

0.0

1.6

0.0

0.0

0.0

0.0

0.0

0.0

1.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

30.6

24.0

24.0

0.0

0.0

0.0

24.0

30.6

24.0

0.0

0.0

0.0

24.0

24.0

30.6

0.0

0.0

0.0

0.0

0.0

0.0

9.5

0.0

0.0

0.0

0.0

0.0

0.0

9.5

0.0

0.0

0.0

0.0

0.0

0.0

9.5