polymlp-00159 (Cd-2024-06-06)

Energy distribution

../../../../_images/distribution2365.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred190.png

Equation of state

../../../../_images/polymlp_eos190.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep190.png

Phonon density of states

../../../../_images/polymlp_phonon_dos190.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-246446-[Bi(III)]

-0.7347

-0.73692

icsd-648333-[Pa]

-0.7347

-0.73692

icsd-162256-[Ga]

-0.73462

-0.73469

icsd-52412-[Sc]

-0.73462

-0.73764

icsd-157920-[IrV]

-0.73409

-0.73537

icsd-652876-[hcp-Mg]

-0.73387

-0.73479

icsd-653381-[U]

-0.73382

-0.73529

icsd-189460-[MnP]

-0.7335

-0.73388

icsd-31170-[C(P63mc)]

-0.73236

-0.73681

icsd-42679-[Sb(mP4)]

-0.73186

-0.73245

icsd-652633-[Sm]

-0.73145

-0.73288

icsd-161381-[K(HP)]

-0.73069

-0.73194

icsd-52916-[La]

-0.73066

-0.73194

icsd-97742-[Sb2Te3]

-0.7305

-0.73149

icsd-616526-[As]

-0.73039

-0.73088

icsd-653045-[Se(gamma)]

-0.73039

-0.73088

icsd-15535-[O2(hR2)]

-0.73039

-0.73033

icsd-52501-[Te(mP4)]

-0.73031

-0.7316

icsd-189786-[Si(oS16)]

-0.73008

-0.73011

icsd-104296-[Hg(LT)]

-0.72953

-0.72693

icsd-248500-[O2(mS4)]

-0.72943

-0.73007

icsd-52914-[ccp-Cu]

-0.72906

-0.72739

icsd-639810-[In]

-0.72904

-0.7279

icsd-236858-[O8]

-0.72901

-0.72868

icsd-168172-[I(Immm)]

-0.72901

-0.72806

icsd-194468-[I2]

-0.72899

-0.7286

icsd-108682-[Pr(hP6)]

-0.72827

-0.72525

icsd-248474-[Pu(oF8)]

-0.7241

-0.72376

icsd-43539-[Ga(Cmcm)]

-0.71888

-0.71917

icsd-30606-[Se(beta)]

-0.7179

-0.71962

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

-0.71583

-0.71862

icsd-76041-[U(beta)]

-0.71448

-0.71522

icsd-109012-[Li(cI16)]

-0.71206

-0.71002

icsd-108326-[Cr3Si]

-0.71118

-0.70851

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

-0.71041

-0.71073

icsd-642937-[Mn(cP20)]

-0.70934

-0.70993

icsd-280872-[Ta(tP30)]

-0.70778

-0.70899

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

-0.70765

-0.70902

icsd-165132-[B28]

-0.70236

-0.70271

icsd-165725-[Co(tP28)]

-0.70199

-0.70419

icsd-26482-[N2(cP8)]

-0.70103

-0.70171

icsd-27249-[CO]

-0.70101

-0.70172

icsd-105489-[FeB]

-0.69791

-0.69482

icsd-31829-[Graphite(3R)]

-0.69432

-0.69407

icsd-167204-[Ge(hP8)]

-0.69358

-0.69401

icsd-609832-[P(black)]

-0.69106

-0.69057

icsd-188336-[(Ca8)xCa2]

-0.69106

-0.69058

icsd-187431-[CaHg2]

-0.68887

-0.6908

icsd-2091-[Se3S5]

-0.68588

-0.68777

icsd-57192-[Cs(tP8)]

-0.68508

-0.68398

icsd-109018-[Cs(HP)]

-0.68445

-0.68437

icsd-26463-[S12]

-0.68301

-0.68591

icsd-56897-[SmNiSb]

-0.68293

-0.68438

icsd-653797-[Pu(mS34)]

-0.68239

-0.68225

icsd-656457-[Po(hR1)]

-0.68155

-0.68358

icsd-43216-[Sn(tI2)]

-0.67981

-0.67841

icsd-76156-[bcc-W]

-0.67977

-0.67837

icsd-43251-[S8(Fddd)]

-0.66971

-0.66896

icsd-644520-[N2(epsilon)]

-0.66917

-0.66999

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

-0.66625

-0.66564

icsd-189436-[B(tP50)]

-0.65696

-0.65738

icsd-37090-[S6]

-0.65428

-0.65344

icsd-182587-[Nickeline-NiAs]

-0.64753

-0.64738

icsd-653719-[Bi]

-0.63932

-0.63957

icsd-56503-[GaSb]

-0.63921

-0.63965

icsd-236662-[Sn]

-0.63915

-0.63966

icsd-182732-[BN(P1)]

-0.61239

-0.61509

icsd-28540-[H2]

-0.61237

-0.61343

icsd-109027-[Sr(HP)]

-0.61237

-0.61045

icsd-181082-[C(P1)]

-0.61237

-0.61045

icsd-43211-[Po(alpha)]

-0.61236

-0.61045

icsd-162242-[Ca(III)]

-0.61223

-0.61189

icsd-62747-[B(hR12)]

-0.60474

-0.6057

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

-0.55916

-0.55808

icsd-193439-[Graphite(2H)]

-0.51049

-0.51027

icsd-24892-[N2]

-0.50817

-0.50622

icsd-88815-[Graphite(oS16)]

-0.50557

-0.50954

icsd-88820-[Si(HP)]

-0.48269

-0.48405

icsd-245956-[Ge]

-0.48253

-0.48358

icsd-173517-[Ge(HP)]

-0.43925

-0.43617

icsd-245950-[Ge(cF136)]

-0.43808

-0.43908

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

-0.41844

-0.41801

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

-0.4086

-0.40836

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

-0.40257

-0.40205

icsd-185973-[C3N2]

-0.35238

-0.35269

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

103.6172

5.8826

5.8826

2.9942

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.3726

3.061

3.061

3.1269

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

206.9494

3.0509

3.0509

25.6728

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

184.0562

3.0693

5.284

11.3488

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

299.8201

6.693

6.693

6.693

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

27.021

3.0008

3.0008

3.0008

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.8026

4.5111

4.5111

4.5111

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.977

3.6082

3.6082

3.6082

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.9233

3.0393

3.0393

5.7408

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn]

1

2

3

4

5

6

55.3

25.5

23.9

0.0

0.0

0.0

25.5

55.3

23.9

0.0

0.0

0.0

23.9

23.9

58.0

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

0.0
Elastic constants [Bi]

1

2

3

4

5

6

48.5

31.9

31.0

0.0

0.0

0.0

31.9

54.9

31.9

0.0

0.0

0.0

31.0

31.9

48.5

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

9.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

62.1

36.9

31.1

0.0

0.0

0.0

36.9

61.9

31.1

2.7

0.0

0.0

31.1

31.1

37.2

0.0

0.0

0.0

0.0

2.7

0.0

4.1

0.0

0.0

0.0

0.0

0.0

0.0

4.2

0.0

0.0

0.0

0.0

0.0

0.0

14.0
Elastic constants [La]

1

2

3

4

5

6

57.6

37.1

33.0

0.0

0.0

0.0

37.1

60.5

32.4

0.0

0.0

0.0

33.0

32.4

37.3

0.0

0.0

0.0

0.0

0.0

0.0

3.5

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

11.4
Elastic constants [diamond]

1

2

3

4

5

6

14.6

17.4

17.4

0.0

0.0

0.0

17.4

14.6

17.4

0.0

0.0

0.0

17.4

17.4

14.6

0.0

0.0

0.0

0.0

0.0

0.0

15.6

0.0

0.0

0.0

0.0

0.0

0.0

15.6

0.0

0.0

0.0

0.0

0.0

0.0

15.6
Elastic constants [sc]

1

2

3

4

5

6

64.3

16.2

16.2

0.0

0.0

0.0

16.2

64.3

16.2

0.0

0.0

0.0

16.2

16.2

64.3

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

56.6

34.7

34.7

0.0

0.0

0.0

34.7

56.6

34.7

0.0

0.0

0.0

34.7

34.7

56.6

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 [bcc]

1

2

3

4

5

6

18.8

45.2

45.2

0.0

0.0

0.0

45.2

18.8

45.2

0.0

0.0

0.0

45.2

45.2

18.8

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 [hcp]

1

2

3

4

5

6

66.2

35.8

29.2

0.0

0.0

0.0

35.8

66.0

29.2

0.0

0.0

0.0

29.2

29.2

41.6

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

6.3

0.0

0.0

0.0

0.0

0.0

0.0

17.9