polymlp-00107 (Te-2024-06-11-hybrid)

Energy distribution

../../../../_images/distribution2763.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred588.png

Equation of state

../../../../_images/polymlp_eos588.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep588.png

Phonon density of states

../../../../_images/polymlp_phonon_dos588.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653048-[Te3]

-2.71451

-2.72736

icsd-104296-[Hg(LT)]

-2.68658

-2.68557

icsd-52501-[Te(mP4)]

-2.68611

-2.68652

icsd-97742-[Sb2Te3]

-2.68611

-2.68579

icsd-236858-[O8]

-2.6861

-2.68652

icsd-653719-[Bi]

-2.6861

-2.68638

icsd-616526-[As]

-2.6861

-2.68588

icsd-656457-[Po(hR1)]

-2.6861

-2.68589

icsd-105489-[FeB]

-2.68609

-2.68654

icsd-109027-[Sr(HP)]

-2.68609

-2.68639

icsd-653045-[Se(gamma)]

-2.68609

-2.68589

icsd-181082-[C(P1)]

-2.68609

-2.68639

icsd-43211-[Po(alpha)]

-2.68609

-2.68639

icsd-162242-[Ca(III)]

-2.68608

-2.68573

icsd-248500-[O2(mS4)]

-2.68606

-2.68587

icsd-162256-[Ga]

-2.68604

-2.68637

icsd-26482-[N2(cP8)]

-2.68604

-2.68637

icsd-108682-[Pr(hP6)]

-2.68603

-2.68575

icsd-31692-[Pu(mP16)]

-2.686

-2.68693

icsd-57192-[Cs(tP8)]

-2.68594

-2.68631

icsd-42679-[Sb(mP4)]

-2.68584

-2.68563

icsd-37090-[S6]

-2.65497

-2.70372

icsd-173517-[Ge(HP)]

-2.64222

-2.67988

icsd-652633-[Sm]

-2.64159

-2.65318

icsd-26463-[S12]

-2.62681

-2.63193

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

-2.61881

-2.61781

icsd-43539-[Ga(Cmcm)]

-2.61842

-2.618

icsd-188336-[(Ca8)xCa2]

-2.6172

-2.61954

icsd-182732-[BN(P1)]

-2.60811

-2.62531

icsd-194468-[I2]

-2.60032

-2.59979

icsd-609832-[P(black)]

-2.60031

-2.59946

icsd-28540-[H2]

-2.59987

-2.59835

icsd-52412-[Sc]

-2.59917

-2.59924

icsd-182587-[Nickeline-NiAs]

-2.59863

-2.59777

icsd-52916-[La]

-2.5986

-2.59779

icsd-161381-[K(HP)]

-2.59847

-2.59782

icsd-31170-[C(P63mc)]

-2.59843

-2.59755

icsd-76041-[U(beta)]

-2.59814

-2.60917

icsd-280872-[Ta(tP30)]

-2.59755

-2.60446

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

-2.59604

-2.59674

icsd-2091-[Se3S5]

-2.59044

-2.61124

icsd-189460-[MnP]

-2.58844

-2.60766

icsd-30606-[Se(beta)]

-2.57711

-2.58774

icsd-165132-[B28]

-2.57546

-2.59095

icsd-88815-[Graphite(oS16)]

-2.57424

-2.58022

icsd-43251-[S8(Fddd)]

-2.57238

-2.57398

icsd-109018-[Cs(HP)]

-2.56748

-2.5623

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

-2.56656

-2.56595

icsd-168172-[I(Immm)]

-2.56654

-2.56139

icsd-639810-[In]

-2.56651

-2.56141

icsd-56897-[SmNiSb]

-2.54558

-2.54698

icsd-187431-[CaHg2]

-2.5455

-2.54695

icsd-189786-[Si(oS16)]

-2.53646

-2.54204

icsd-165725-[Co(tP28)]

-2.53042

-2.53421

icsd-653797-[Pu(mS34)]

-2.52589

-2.52994

icsd-189436-[B(tP50)]

-2.52566

-2.52733

icsd-248474-[Pu(oF8)]

-2.51276

-2.51285

icsd-24892-[N2]

-2.51248

-2.51068

icsd-56503-[GaSb]

-2.51217

-2.51293

icsd-236662-[Sn]

-2.51217

-2.51293

icsd-15535-[O2(hR2)]

-2.51138

-2.51121

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

-2.51086

-2.51363

icsd-245956-[Ge]

-2.50999

-2.51146

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

-2.50931

-2.51125

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

-2.50797

-2.50802

icsd-653381-[U]

-2.50774

-2.50947

icsd-185973-[C3N2]

-2.50758

-2.50775

icsd-167204-[Ge(hP8)]

-2.49222

-2.49302

icsd-62747-[B(hR12)]

-2.49135

-2.49074

icsd-642937-[Mn(cP20)]

-2.48648

-2.48449

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

-2.46046

-2.46231

icsd-31829-[Graphite(3R)]

-2.45692

-2.45659

icsd-88820-[Si(HP)]

-2.44286

-2.44265

icsd-76156-[bcc-W]

-2.41952

-2.41941

icsd-246446-[Bi(III)]

-2.41952

-2.41941

icsd-43216-[Sn(tI2)]

-2.41951

-2.4194

icsd-648333-[Pa]

-2.41951

-2.4194

icsd-109012-[Li(cI16)]

-2.41948

-2.41939

icsd-157920-[IrV]

-2.41946

-2.41937

icsd-652876-[hcp-Mg]

-2.41945

-2.41979

icsd-193439-[Graphite(2H)]

-2.39737

-2.39696

icsd-245950-[Ge(cF136)]

-2.33696

-2.33675

icsd-52914-[ccp-Cu]

-2.31441

-2.31447

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

-2.30923

-2.30899

icsd-108326-[Cr3Si]

-2.266

-2.25882

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.6935

3.1976

3.1976

3.1976

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

369.6475

7.1768

7.1768

7.1768

90.0

90.0

90.0
Lattice constants [P(black)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.3226

3.1375

3.1375

13.0361

90.0

90.0

90.0
Lattice constants [As] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

98.7009

4.4001

4.4001

5.8867

90.0

90.0

120.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.5409

6.3779

6.3779

3.16

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.1234

4.2869

4.799

3.2141

90.0

90.0

90.0
Lattice constants [Se(gamma)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

98.7009

4.4001

4.4001

5.8867

90.0

90.0

120.0
Lattice constants [Te3] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

109.1166

4.5928

4.5928

5.9733

90.0

90.0

120.0

Elastic constants

Elastic constants [sc]

1

2

3

4

5

6

78.8

27.2

27.2

0.0

0.0

0.0

27.2

78.8

27.2

0.0

0.0

0.0

27.2

27.2

78.8

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 [diamond]

1

2

3

4

5

6

18.8

28.6

28.6

0.0

0.0

0.0

28.6

18.8

28.6

0.0

0.0

0.0

28.6

28.6

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 [P(black)]

1

2

3

4

5

6

80.8

52.5

47.2

0.0

0.0

0.0

52.5

50.8

52.5

0.0

0.0

0.0

47.2

52.5

80.8

0.0

0.0

0.0

0.0

0.0

0.0

1.0

0.0

0.0

0.0

0.0

0.0

0.0

34.0

0.0

0.0

0.0

0.0

0.0

0.0

1.0
Elastic constants [As]

1

2

3

4

5

6

63.9

43.7

43.8

12.3

0.0

0.0

43.7

63.9

43.8

0.0

0.0

0.0

43.8

43.8

64.7

0.0

0.0

0.0

12.3

0.0

0.0

18.7

0.0

0.0

0.0

0.0

0.0

0.0

18.6

12.5

0.0

0.0

0.0

0.0

12.5

10.3
Elastic constants [Sn]

1

2

3

4

5

6

48.8

61.2

44.0

0.0

0.0

0.0

61.2

48.8

44.0

0.0

0.0

0.0

44.0

44.0

126.5

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

86.2

25.7

35.3

0.0

1.5

0.0

25.7

91.4

25.9

0.0

1.4

0.0

35.3

25.9

86.1

0.0

0.0

0.0

0.0

0.0

0.0

5.1

0.0

2.3

1.5

1.4

0.0

0.0

10.7

0.0

0.0

0.0

0.0

2.3

0.0

4.7
Elastic constants [Se(gamma)]

1

2

3

4

5

6

63.9

43.7

43.8

12.3

0.0

0.0

43.7

63.9

43.8

0.0

0.0

0.0

43.8

43.8

64.7

0.0

0.0

0.0

12.3

0.0

0.0

18.7

0.0

0.0

0.0

0.0

0.0

0.0

18.6

12.5

0.0

0.0

0.0

0.0

12.5

10.3
Elastic constants [Te3]

1

2

3

4

5

6

87.1

31.3

71.4

0.0

0.0

0.0

31.3

86.7

71.4

24.5

0.0

0.0

71.4

71.4

162.0

0.0

0.0

0.0

0.0

24.5

0.0

65.4

0.0

0.0

0.0

0.0

0.0

0.0

65.4

0.0

0.0

0.0

0.0

0.0

0.0

30.3