polymlp-00159 (Li-2024-06-05)

Energy distribution

../../../../_images/distribution2541.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred366.png

Equation of state

../../../../_images/polymlp_eos366.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep366.png

Phonon density of states

../../../../_images/polymlp_phonon_dos366.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-1.60685

-1.60686

icsd-52914-[ccp-Cu]

-1.60683

-1.60616

icsd-652633-[Sm]

-1.60679

-1.60632

icsd-161381-[K(HP)]

-1.60678

-1.60698

icsd-189786-[Si(oS16)]

-1.60676

-1.60718

icsd-52916-[La]

-1.60673

-1.60691

icsd-652876-[hcp-Mg]

-1.60672

-1.60685

icsd-168172-[I(Immm)]

-1.60663

-1.60713

icsd-52501-[Te(mP4)]

-1.60661

-1.60702

icsd-31692-[Pu(mP16)]

-1.60654

-1.60653

icsd-57192-[Cs(tP8)]

-1.60638

-1.60698

icsd-248500-[O2(mS4)]

-1.60631

-1.60666

icsd-108682-[Pr(hP6)]

-1.60624

-1.60629

icsd-653381-[U]

-1.60623

-1.60608

icsd-639810-[In]

-1.6062

-1.60599

icsd-157920-[IrV]

-1.60568

-1.60618

icsd-76156-[bcc-W]

-1.6052

-1.60466

icsd-656457-[Po(hR1)]

-1.60519

-1.6052

icsd-31829-[Graphite(3R)]

-1.60514

-1.60536

icsd-52412-[Sc]

-1.60511

-1.60517

icsd-648333-[Pa]

-1.60509

-1.60541

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

-1.60505

-1.60495

icsd-97742-[Sb2Te3]

-1.60502

-1.60479

icsd-43216-[Sn(tI2)]

-1.60493

-1.60562

icsd-105489-[FeB]

-1.60487

-1.605

icsd-246446-[Bi(III)]

-1.60463

-1.60542

icsd-194468-[I2]

-1.60459

-1.60444

icsd-109012-[Li(cI16)]

-1.60453

-1.60462

icsd-248474-[Pu(oF8)]

-1.59821

-1.5979

icsd-187431-[CaHg2]

-1.59393

-1.59415

icsd-56897-[SmNiSb]

-1.5939

-1.59409

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

-1.59267

-1.59268

icsd-280872-[Ta(tP30)]

-1.59257

-1.59259

icsd-76041-[U(beta)]

-1.59254

-1.59254

icsd-108326-[Cr3Si]

-1.58991

-1.59012

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

-1.58908

-1.58883

icsd-642937-[Mn(cP20)]

-1.58555

-1.58478

icsd-653797-[Pu(mS34)]

-1.58543

-1.58594

icsd-26482-[N2(cP8)]

-1.5767

-1.57723

icsd-27249-[CO]

-1.57667

-1.57726

icsd-15535-[O2(hR2)]

-1.5718

-1.57125

icsd-24892-[N2]

-1.57177

-1.57149

icsd-236858-[O8]

-1.57115

-1.57117

icsd-43539-[Ga(Cmcm)]

-1.56928

-1.56859

icsd-609832-[P(black)]

-1.56832

-1.5687

icsd-165725-[Co(tP28)]

-1.56673

-1.56716

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

-1.54004

-1.54013

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

-1.53994

-1.54014

icsd-182587-[Nickeline-NiAs]

-1.53819

-1.53789

icsd-109018-[Cs(HP)]

-1.53717

-1.53748

icsd-2091-[Se3S5]

-1.53534

-1.53628

icsd-644520-[N2(epsilon)]

-1.53489

-1.53538

icsd-37090-[S6]

-1.53468

-1.53134

icsd-43251-[S8(Fddd)]

-1.5337

-1.53372

icsd-653719-[Bi]

-1.53369

-1.53298

icsd-236662-[Sn]

-1.53358

-1.53311

icsd-56503-[GaSb]

-1.53357

-1.53309

icsd-30606-[Se(beta)]

-1.53063

-1.53138

icsd-42679-[Sb(mP4)]

-1.52515

-1.52534

icsd-162256-[Ga]

-1.52022

-1.52024

icsd-165132-[B28]

-1.50575

-1.50507

icsd-189460-[MnP]

-1.50053

-1.50081

icsd-162242-[Ca(III)]

-1.486

-1.48627

icsd-616526-[As]

-1.4859

-1.48534

icsd-109027-[Sr(HP)]

-1.4859

-1.48558

icsd-181082-[C(P1)]

-1.4859

-1.48557

icsd-182732-[BN(P1)]

-1.48587

-1.48554

icsd-43211-[Po(alpha)]

-1.48587

-1.48555

icsd-653045-[Se(gamma)]

-1.48584

-1.48531

icsd-62747-[B(hR12)]

-1.43909

-1.44073

icsd-173517-[Ge(HP)]

-1.43029

-1.43143

icsd-245956-[Ge]

-1.37671

-1.37611

icsd-88820-[Si(HP)]

-1.37549

-1.37665

icsd-26463-[S12]

-1.36645

-1.36596

icsd-245950-[Ge(cF136)]

-1.33931

-1.33944

icsd-193439-[Graphite(2H)]

-1.3221

-1.32214

icsd-31170-[C(P63mc)]

-1.32208

-1.32213

icsd-28540-[H2]

-1.31469

-1.31419

icsd-188336-[(Ca8)xCa2]

-1.23056

-1.2308

icsd-189436-[B(tP50)]

-1.15467

-1.15423

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

-1.10191

-1.10173

icsd-167204-[Ge(hP8)]

-1.09694

-1.0967

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

-1.0913

-1.09217

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

-1.03986

-1.03917

icsd-88815-[Graphite(oS16)]

-1.01413

-1.01317

icsd-185973-[C3N2]

-0.92715

-0.92483

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

40.7308

3.4407

3.4407

3.4406

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

81.3987

5.3137

5.3137

2.8829

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.3798

2.9413

2.9413

2.7202

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

182.8845

3.0617

3.0617

22.5277

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

81.2541

3.0626

3.0626

10.0028

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

205.7797

5.9038

5.9038

5.9038

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.4942

2.7366

2.7366

2.7366

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

81.1577

4.3296

4.3296

4.3296

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

40.7307

3.4407

3.4407

3.4407

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

40.5732

3.0589

3.0589

5.0072

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

14.5

12.9

12.9

0.0

0.0

0.0

12.9

14.5

12.9

0.0

0.0

0.0

12.9

12.9

14.5

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

9.7
Elastic constants [Sn]

1

2

3

4

5

6

47.1

0.0

0.0

0.0

0.0

0.0

0.0

47.1

0.0

0.0

0.0

0.0

0.0

0.0

36.2

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 [Bi]

1

2

3

4

5

6

33.7

0.0

12.4

0.0

0.0

0.0

0.0

55.3

0.0

0.0

0.0

0.0

12.4

0.0

33.7

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

10.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

24.8

9.6

6.5

1.4

0.0

0.0

9.6

24.8

6.5

0.0

0.0

0.0

6.5

6.5

28.4

0.0

0.0

0.0

1.4

0.0

0.0

4.7

0.0

0.0

0.0

0.0

0.0

0.0

4.7

1.4

0.0

0.0

0.0

0.0

1.4

7.7
Elastic constants [La]

1

2

3

4

5

6

24.8

9.5

6.7

0.0

0.0

0.0

9.5

24.8

6.7

0.0

0.0

0.0

6.7

6.7

28.0

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

4.8

0.0

0.0

0.0

0.0

0.0

0.0

7.7
Elastic constants [diamond]

1

2

3

4

5

6

0.0

10.9

10.9

0.0

0.0

0.0

10.9

0.0

10.9

0.0

0.0

0.0

10.9

10.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0

3.3

0.0

0.0

0.0

0.0

0.0

0.0

3.3

0.0

0.0

0.0

0.0

0.0

0.0

3.3
Elastic constants [sc]

1

2

3

4

5

6

58.3

0.0

0.0

0.0

0.0

0.0

0.0

58.3

0.0

0.0

0.0

0.0

0.0

0.0

58.3

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 [fcc]

1

2

3

4

5

6

17.4

13.1

13.1

0.0

0.0

0.0

13.1

17.4

13.1

0.0

0.0

0.0

13.1

13.1

17.4

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 [bcc]

1

2

3

4

5

6

14.5

12.9

12.9

0.0

0.0

0.0

12.9

14.5

12.9

0.0

0.0

0.0

12.9

12.9

14.5

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

9.7
Elastic constants [hcp]

1

2

3

4

5

6

24.8

9.6

5.7

0.0

0.0

0.0

9.6

24.8

5.7

0.0

0.0

0.0

5.7

5.7

28.2

0.0

0.0

0.0

0.0

0.0

0.0

4.7

0.0

0.0

0.0

0.0

0.0

0.0

4.7

0.0

0.0

0.0

0.0

0.0

0.0

7.7