polymlp-00135 (Cd-2024-06-05)

Energy distribution

../../../../_images/distribution2347.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred172.png

Equation of state

../../../../_images/polymlp_eos172.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep172.png

Phonon density of states

../../../../_images/polymlp_phonon_dos172.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-648333-[Pa]

-0.73494

-0.73692

icsd-246446-[Bi(III)]

-0.73494

-0.73692

icsd-162256-[Ga]

-0.73485

-0.73469

icsd-52412-[Sc]

-0.73485

-0.73764

icsd-652876-[hcp-Mg]

-0.73456

-0.73479

icsd-653381-[U]

-0.73451

-0.73529

icsd-157920-[IrV]

-0.7342

-0.73537

icsd-189460-[MnP]

-0.73412

-0.73388

icsd-31170-[C(P63mc)]

-0.7335

-0.73681

icsd-42679-[Sb(mP4)]

-0.73199

-0.73245

icsd-652633-[Sm]

-0.73162

-0.73288

icsd-15535-[O2(hR2)]

-0.7306

-0.73033

icsd-616526-[As]

-0.73059

-0.73088

icsd-653045-[Se(gamma)]

-0.73059

-0.73088

icsd-52501-[Te(mP4)]

-0.73045

-0.7316

icsd-161381-[K(HP)]

-0.73044

-0.73194

icsd-52916-[La]

-0.73039

-0.73194

icsd-97742-[Sb2Te3]

-0.73037

-0.73149

icsd-189786-[Si(oS16)]

-0.72997

-0.73011

icsd-104296-[Hg(LT)]

-0.72976

-0.72693

icsd-248500-[O2(mS4)]

-0.72926

-0.73007

icsd-52914-[ccp-Cu]

-0.72923

-0.72739

icsd-639810-[In]

-0.72919

-0.7279

icsd-194468-[I2]

-0.72915

-0.7286

icsd-236858-[O8]

-0.72915

-0.72868

icsd-168172-[I(Immm)]

-0.72913

-0.72806

icsd-108682-[Pr(hP6)]

-0.72786

-0.72525

icsd-248474-[Pu(oF8)]

-0.72339

-0.72376

icsd-30606-[Se(beta)]

-0.71881

-0.71962

icsd-43539-[Ga(Cmcm)]

-0.71757

-0.71917

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

-0.71625

-0.71862

icsd-76041-[U(beta)]

-0.71451

-0.71522

icsd-109012-[Li(cI16)]

-0.71154

-0.71002

icsd-642937-[Mn(cP20)]

-0.71149

-0.70993

icsd-108326-[Cr3Si]

-0.71132

-0.70851

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

-0.71007

-0.71073

icsd-280872-[Ta(tP30)]

-0.70729

-0.70899

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

-0.70726

-0.70902

icsd-165725-[Co(tP28)]

-0.70281

-0.70419

icsd-165132-[B28]

-0.70232

-0.70271

icsd-26482-[N2(cP8)]

-0.70112

-0.70171

icsd-27249-[CO]

-0.7011

-0.70172

icsd-105489-[FeB]

-0.69777

-0.69482

icsd-31829-[Graphite(3R)]

-0.69503

-0.69407

icsd-167204-[Ge(hP8)]

-0.69428

-0.69401

icsd-609832-[P(black)]

-0.6906

-0.69057

icsd-188336-[(Ca8)xCa2]

-0.69058

-0.69058

icsd-187431-[CaHg2]

-0.68949

-0.6908

icsd-2091-[Se3S5]

-0.68636

-0.68777

icsd-57192-[Cs(tP8)]

-0.68547

-0.68398

icsd-26463-[S12]

-0.68499

-0.68591

icsd-109018-[Cs(HP)]

-0.68448

-0.68437

icsd-653797-[Pu(mS34)]

-0.68223

-0.68225

icsd-56897-[SmNiSb]

-0.68204

-0.68438

icsd-656457-[Po(hR1)]

-0.68167

-0.68358

icsd-43216-[Sn(tI2)]

-0.67985

-0.67841

icsd-76156-[bcc-W]

-0.67982

-0.67837

icsd-43251-[S8(Fddd)]

-0.6697

-0.66896

icsd-644520-[N2(epsilon)]

-0.66936

-0.66999

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

-0.66616

-0.66564

icsd-189436-[B(tP50)]

-0.65727

-0.65738

icsd-37090-[S6]

-0.65384

-0.65344

icsd-182587-[Nickeline-NiAs]

-0.64788

-0.64738

icsd-653719-[Bi]

-0.63931

-0.63957

icsd-56503-[GaSb]

-0.63919

-0.63965

icsd-236662-[Sn]

-0.63914

-0.63966

icsd-182732-[BN(P1)]

-0.61235

-0.61509

icsd-109027-[Sr(HP)]

-0.61234

-0.61045

icsd-181082-[C(P1)]

-0.61233

-0.61045

icsd-43211-[Po(alpha)]

-0.61233

-0.61045

icsd-28540-[H2]

-0.61233

-0.61343

icsd-162242-[Ca(III)]

-0.61221

-0.61189

icsd-62747-[B(hR12)]

-0.60482

-0.6057

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

-0.55908

-0.55808

icsd-193439-[Graphite(2H)]

-0.51068

-0.51027

icsd-88815-[Graphite(oS16)]

-0.50976

-0.50954

icsd-24892-[N2]

-0.508

-0.50622

icsd-88820-[Si(HP)]

-0.48348

-0.48405

icsd-245956-[Ge]

-0.48337

-0.48358

icsd-245950-[Ge(cF136)]

-0.4383

-0.43908

icsd-173517-[Ge(HP)]

-0.43762

-0.43617

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

-0.41877

-0.41801

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

-0.4087

-0.40836

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

-0.40235

-0.40205

icsd-185973-[C3N2]

-0.3526

-0.35269

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

103.7319

5.8855

5.8855

2.9947

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

25.3427

3.0516

3.0516

3.1424

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

208.1416

3.0253

3.0253

26.2601

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

92.8366

3.0212

3.0212

11.7442

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

301.4872

6.7054

6.7054

6.7054

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

27.0313

3.0012

3.0012

3.0012

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.7113

4.5096

4.5096

4.5096

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

47.018

3.6093

3.6093

3.6093

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

46.049

3.0269

3.0269

5.8036

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn]

1

2

3

4

5

6

53.2

20.5

22.4

0.0

0.0

0.0

20.5

53.2

22.4

0.0

0.0

0.0

22.4

22.4

57.4

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 [Bi]

1

2

3

4

5

6

51.8

26.6

33.1

0.0

0.0

0.0

26.6

45.2

26.6

0.0

0.0

0.0

33.1

26.6

51.7

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

10.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

70.9

35.2

32.1

0.0

0.0

0.0

35.2

70.9

32.1

2.5

0.0

0.0

32.1

32.1

30.4

0.0

0.0

0.0

0.0

2.5

0.0

5.1

0.0

0.0

0.0

0.0

0.0

0.0

5.2

0.0

0.0

0.0

0.0

0.0

0.0

17.9
Elastic constants [La]

1

2

3

4

5

6

71.4

36.5

32.5

0.0

0.0

0.0

36.5

71.4

32.5

0.0

0.0

0.0

32.5

32.5

31.2

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

4.2

0.0

0.0

0.0

0.0

0.0

0.0

17.4
Elastic constants [diamond]

1

2

3

4

5

6

12.5

16.7

16.7

0.0

0.0

0.0

16.7

12.5

16.7

0.0

0.0

0.0

16.7

16.7

12.5

0.0

0.0

0.0

0.0

0.0

0.0

15.7

0.0

0.0

0.0

0.0

0.0

0.0

15.7

0.0

0.0

0.0

0.0

0.0

0.0

15.7
Elastic constants [sc]

1

2

3

4

5

6

63.8

15.1

15.1

0.0

0.0

0.0

15.1

63.8

15.1

0.0

0.0

0.0

15.1

15.1

63.8

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 [fcc]

1

2

3

4

5

6

61.3

33.5

33.5

0.0

0.0

0.0

33.5

61.3

33.5

0.0

0.0

0.0

33.5

33.5

61.3

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 [bcc]

1

2

3

4

5

6

18.8

43.9

43.9

0.0

0.0

0.0

43.9

18.8

43.9

0.0

0.0

0.0

43.9

43.9

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

76.4

36.0

32.4

0.0

0.0

0.0

36.0

76.4

32.4

0.0

0.0

0.0

32.4

32.4

33.7

0.0

0.0

0.0

0.0

0.0

0.0

7.2

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

20.5