polymlp-00166 (Li-2024-06-05)

Energy distribution

../../../../_images/distribution2543.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred368.png

Equation of state

../../../../_images/polymlp_eos368.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep368.png

Phonon density of states

../../../../_images/polymlp_phonon_dos368.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-1.60683

-1.60686

icsd-52914-[ccp-Cu]

-1.60681

-1.60616

icsd-161381-[K(HP)]

-1.60678

-1.60698

icsd-652876-[hcp-Mg]

-1.60677

-1.60685

icsd-189786-[Si(oS16)]

-1.60674

-1.60718

icsd-52916-[La]

-1.60672

-1.60691

icsd-652633-[Sm]

-1.60671

-1.60632

icsd-168172-[I(Immm)]

-1.60663

-1.60713

icsd-52501-[Te(mP4)]

-1.60659

-1.60702

icsd-31692-[Pu(mP16)]

-1.60651

-1.60653

icsd-57192-[Cs(tP8)]

-1.60636

-1.60698

icsd-248500-[O2(mS4)]

-1.60629

-1.60666

icsd-108682-[Pr(hP6)]

-1.60626

-1.60629

icsd-639810-[In]

-1.60624

-1.60599

icsd-653381-[U]

-1.60617

-1.60608

icsd-157920-[IrV]

-1.6057

-1.60618

icsd-76156-[bcc-W]

-1.6052

-1.60466

icsd-656457-[Po(hR1)]

-1.60518

-1.6052

icsd-31829-[Graphite(3R)]

-1.60513

-1.60536

icsd-52412-[Sc]

-1.60512

-1.60517

icsd-648333-[Pa]

-1.6051

-1.60541

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

-1.60505

-1.60495

icsd-97742-[Sb2Te3]

-1.60504

-1.60479

icsd-43216-[Sn(tI2)]

-1.60494

-1.60562

icsd-105489-[FeB]

-1.60489

-1.605

icsd-194468-[I2]

-1.60467

-1.60444

icsd-246446-[Bi(III)]

-1.60466

-1.60542

icsd-109012-[Li(cI16)]

-1.60458

-1.60462

icsd-248474-[Pu(oF8)]

-1.59775

-1.5979

icsd-187431-[CaHg2]

-1.59417

-1.59415

icsd-56897-[SmNiSb]

-1.59414

-1.59409

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

-1.59255

-1.59268

icsd-280872-[Ta(tP30)]

-1.59246

-1.59259

icsd-76041-[U(beta)]

-1.59241

-1.59254

icsd-108326-[Cr3Si]

-1.59021

-1.59012

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

-1.58877

-1.58883

icsd-653797-[Pu(mS34)]

-1.58591

-1.58594

icsd-642937-[Mn(cP20)]

-1.58537

-1.58478

icsd-27249-[CO]

-1.57724

-1.57726

icsd-26482-[N2(cP8)]

-1.57718

-1.57723

icsd-15535-[O2(hR2)]

-1.57179

-1.57125

icsd-24892-[N2]

-1.57168

-1.57149

icsd-236858-[O8]

-1.57115

-1.57117

icsd-43539-[Ga(Cmcm)]

-1.56877

-1.56859

icsd-609832-[P(black)]

-1.56817

-1.5687

icsd-165725-[Co(tP28)]

-1.5672

-1.56716

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

-1.54013

-1.54013

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

-1.53997

-1.54014

icsd-182587-[Nickeline-NiAs]

-1.53823

-1.53789

icsd-109018-[Cs(HP)]

-1.53731

-1.53748

icsd-2091-[Se3S5]

-1.53616

-1.53628

icsd-644520-[N2(epsilon)]

-1.53491

-1.53538

icsd-43251-[S8(Fddd)]

-1.53381

-1.53372

icsd-653719-[Bi]

-1.53319

-1.53298

icsd-236662-[Sn]

-1.53293

-1.53311

icsd-56503-[GaSb]

-1.53292

-1.53309

icsd-30606-[Se(beta)]

-1.53148

-1.53138

icsd-37090-[S6]

-1.53111

-1.53134

icsd-42679-[Sb(mP4)]

-1.52556

-1.52534

icsd-162256-[Ga]

-1.52044

-1.52024

icsd-165132-[B28]

-1.50514

-1.50507

icsd-189460-[MnP]

-1.50037

-1.50081

icsd-162242-[Ca(III)]

-1.48602

-1.48627

icsd-616526-[As]

-1.48593

-1.48534

icsd-109027-[Sr(HP)]

-1.48592

-1.48558

icsd-181082-[C(P1)]

-1.48592

-1.48557

icsd-43211-[Po(alpha)]

-1.48589

-1.48555

icsd-182732-[BN(P1)]

-1.48589

-1.48554

icsd-653045-[Se(gamma)]

-1.48586

-1.48531

icsd-62747-[B(hR12)]

-1.44062

-1.44073

icsd-173517-[Ge(HP)]

-1.43169

-1.43143

icsd-88820-[Si(HP)]

-1.37687

-1.37665

icsd-245956-[Ge]

-1.37602

-1.37611

icsd-26463-[S12]

-1.36617

-1.36596

icsd-245950-[Ge(cF136)]

-1.33931

-1.33944

icsd-193439-[Graphite(2H)]

-1.32218

-1.32214

icsd-31170-[C(P63mc)]

-1.32217

-1.32213

icsd-28540-[H2]

-1.31424

-1.31419

icsd-188336-[(Ca8)xCa2]

-1.23066

-1.2308

icsd-189436-[B(tP50)]

-1.15458

-1.15423

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

-1.10135

-1.10173

icsd-167204-[Ge(hP8)]

-1.0968

-1.0967

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

-1.09174

-1.09217

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

-1.03969

-1.03917

icsd-88815-[Graphite(oS16)]

-1.01348

-1.01317

icsd-185973-[C3N2]

-0.92486

-0.92483

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

40.6983

3.4397

3.4397

3.4397

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

81.6134

5.3201

5.3201

2.8835

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.3685

2.9407

2.9407

2.7197

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

182.8235

3.0619

3.0619

22.5174

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

81.2474

3.0617

3.0617

10.0084

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

205.8529

5.9045

5.9045

5.9045

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.496

2.7367

2.7367

2.7367

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

81.1965

4.3302

4.3302

4.3302

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

40.6984

3.4397

3.4397

3.4397

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

40.6331

3.0615

3.0615

5.006

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

14.8

13.3

13.3

0.0

0.0

0.0

13.3

14.8

13.3

0.0

0.0

0.0

13.3

13.3

14.8

0.0

0.0

0.0

0.0

0.0

0.0

11.2

0.0

0.0

0.0

0.0

0.0

0.0

11.2

0.0

0.0

0.0

0.0

0.0

0.0

11.2
Elastic constants [Sn]

1

2

3

4

5

6

48.1

0.0

1.0

0.0

0.0

0.0

0.0

48.1

1.0

0.0

0.0

0.0

1.0

1.0

36.8

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

34.4

0.0

14.6

0.0

0.0

0.0

0.0

54.3

0.0

0.0

0.0

0.0

14.6

0.0

34.4

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

9.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

25.3

9.8

7.5

1.3

0.0

0.0

9.8

25.3

7.5

0.0

0.0

0.0

7.5

7.5

28.0

0.0

0.0

0.0

1.3

0.0

0.0

4.8

0.0

0.0

0.0

0.0

0.0

0.0

4.8

1.3

0.0

0.0

0.0

0.0

1.3

7.4
Elastic constants [La]

1

2

3

4

5

6

25.4

9.8

7.3

0.0

0.0

0.0

9.8

25.4

7.3

0.0

0.0

0.0

7.3

7.3

27.2

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

7.4
Elastic constants [diamond]

1

2

3

4

5

6

0.0

11.5

11.5

0.0

0.0

0.0

11.5

0.0

11.5

0.0

0.0

0.0

11.5

11.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0

2.3

0.0

0.0

0.0

0.0

0.0

0.0

2.3

0.0

0.0

0.0

0.0

0.0

0.0

2.3
Elastic constants [sc]

1

2

3

4

5

6

57.1

0.0

0.0

0.0

0.0

0.0

0.0

57.1

0.0

0.0

0.0

0.0

0.0

0.0

57.1

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

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

16.2

12.5

12.5

0.0

0.0

0.0

12.5

16.2

12.5

0.0

0.0

0.0

12.5

12.5

16.2

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

9.8
Elastic constants [bcc]

1

2

3

4

5

6

14.8

13.3

13.3

0.0

0.0

0.0

13.3

14.8

13.3

0.0

0.0

0.0

13.3

13.3

14.8

0.0

0.0

0.0

0.0

0.0

0.0

11.2

0.0

0.0

0.0

0.0

0.0

0.0

11.2

0.0

0.0

0.0

0.0

0.0

0.0

11.2
Elastic constants [hcp]

1

2

3

4

5

6

25.7

10.0

6.9

0.0

0.0

0.0

10.0

25.7

6.9

0.0

0.0

0.0

6.9

6.9

27.5

0.0

0.0

0.0

0.0

0.0

0.0

4.9

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

7.5