polymlp-00189 (Te-2024-06-11-hybrid)

Energy distribution

../../../../_images/distribution2770.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred595.png

Equation of state

../../../../_images/polymlp_eos595.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep595.png

Phonon density of states

../../../../_images/polymlp_phonon_dos595.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653048-[Te3]

-2.71249

-2.72736

icsd-104296-[Hg(LT)]

-2.68704

-2.68557

icsd-109027-[Sr(HP)]

-2.687

-2.68639

icsd-181082-[C(P1)]

-2.687

-2.68639

icsd-616526-[As]

-2.68699

-2.68588

icsd-656457-[Po(hR1)]

-2.68699

-2.68589

icsd-43211-[Po(alpha)]

-2.68699

-2.68639

icsd-653045-[Se(gamma)]

-2.68699

-2.68589

icsd-162242-[Ca(III)]

-2.68699

-2.68573

icsd-105489-[FeB]

-2.68699

-2.68654

icsd-97742-[Sb2Te3]

-2.68699

-2.68579

icsd-653719-[Bi]

-2.68698

-2.68638

icsd-52501-[Te(mP4)]

-2.68698

-2.68652

icsd-236858-[O8]

-2.68698

-2.68652

icsd-248500-[O2(mS4)]

-2.68697

-2.68587

icsd-162256-[Ga]

-2.68695

-2.68637

icsd-26482-[N2(cP8)]

-2.68695

-2.68637

icsd-108682-[Pr(hP6)]

-2.6869

-2.68575

icsd-31692-[Pu(mP16)]

-2.68686

-2.68693

icsd-57192-[Cs(tP8)]

-2.68686

-2.68631

icsd-42679-[Sb(mP4)]

-2.68675

-2.68563

icsd-37090-[S6]

-2.63814

-2.70372

icsd-652633-[Sm]

-2.63429

-2.65318

icsd-173517-[Ge(HP)]

-2.62865

-2.67988

icsd-26463-[S12]

-2.62041

-2.63193

icsd-43539-[Ga(Cmcm)]

-2.61854

-2.618

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

-2.61827

-2.61781

icsd-188336-[(Ca8)xCa2]

-2.60924

-2.61954

icsd-182732-[BN(P1)]

-2.60726

-2.62531

icsd-52412-[Sc]

-2.59915

-2.59924

icsd-194468-[I2]

-2.59866

-2.59979

icsd-609832-[P(black)]

-2.59862

-2.59946

icsd-28540-[H2]

-2.59848

-2.59835

icsd-280872-[Ta(tP30)]

-2.59747

-2.60446

icsd-182587-[Nickeline-NiAs]

-2.5972

-2.59777

icsd-52916-[La]

-2.59718

-2.59779

icsd-161381-[K(HP)]

-2.59717

-2.59782

icsd-31170-[C(P63mc)]

-2.59708

-2.59755

icsd-76041-[U(beta)]

-2.59663

-2.60917

icsd-189460-[MnP]

-2.58979

-2.60766

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

-2.58686

-2.59674

icsd-2091-[Se3S5]

-2.58483

-2.61124

icsd-165132-[B28]

-2.57492

-2.59095

icsd-88815-[Graphite(oS16)]

-2.57387

-2.58022

icsd-30606-[Se(beta)]

-2.5709

-2.58774

icsd-43251-[S8(Fddd)]

-2.57084

-2.57398

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

-2.56818

-2.56595

icsd-109018-[Cs(HP)]

-2.56707

-2.5623

icsd-168172-[I(Immm)]

-2.56692

-2.56139

icsd-639810-[In]

-2.56687

-2.56141

icsd-56897-[SmNiSb]

-2.54607

-2.54698

icsd-187431-[CaHg2]

-2.546

-2.54695

icsd-189786-[Si(oS16)]

-2.53697

-2.54204

icsd-165725-[Co(tP28)]

-2.53204

-2.53421

icsd-653797-[Pu(mS34)]

-2.52622

-2.52994

icsd-189436-[B(tP50)]

-2.5249

-2.52733

icsd-248474-[Pu(oF8)]

-2.51247

-2.51285

icsd-236662-[Sn]

-2.51167

-2.51293

icsd-56503-[GaSb]

-2.51166

-2.51293

icsd-245956-[Ge]

-2.51139

-2.51146

icsd-15535-[O2(hR2)]

-2.51137

-2.51121

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

-2.51108

-2.51363

icsd-24892-[N2]

-2.51073

-2.51068

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

-2.50863

-2.50802

icsd-653381-[U]

-2.50845

-2.50947

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

-2.50833

-2.51125

icsd-185973-[C3N2]

-2.5063

-2.50775

icsd-167204-[Ge(hP8)]

-2.49373

-2.49302

icsd-62747-[B(hR12)]

-2.49089

-2.49074

icsd-642937-[Mn(cP20)]

-2.48588

-2.48449

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

-2.46064

-2.46231

icsd-31829-[Graphite(3R)]

-2.4563

-2.45659

icsd-88820-[Si(HP)]

-2.44289

-2.44265

icsd-76156-[bcc-W]

-2.41966

-2.41941

icsd-246446-[Bi(III)]

-2.41966

-2.41941

icsd-43216-[Sn(tI2)]

-2.41966

-2.4194

icsd-648333-[Pa]

-2.41966

-2.4194

icsd-109012-[Li(cI16)]

-2.41963

-2.41939

icsd-157920-[IrV]

-2.41962

-2.41937

icsd-652876-[hcp-Mg]

-2.4196

-2.41979

icsd-193439-[Graphite(2H)]

-2.39792

-2.39696

icsd-245950-[Ge(cF136)]

-2.33705

-2.33675

icsd-52914-[ccp-Cu]

-2.31448

-2.31447

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

-2.31125

-2.30899

icsd-108326-[Cr3Si]

-2.26337

-2.25882

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.73

3.1988

3.1988

3.1988

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

370.7745

7.1841

7.1841

7.1841

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.2488

3.1821

3.1821

12.6656

90.0

90.0

90.0
Lattice constants [As] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.73

3.1988

3.1988

3.1988

90.0

90.0

90.0
Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.46

4.5237

4.5237

3.1988

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.4911

6.3779

6.3779

3.1588

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.46

4.5237

4.5238

3.1988

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.73

3.1988

3.1988

3.1988

90.0

90.0

90.0
Lattice constants [Te3] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

108.1834

4.5752

4.5752

5.9677

90.0

90.0

120.0

Elastic constants

Elastic constants [sc]

1

2

3

4

5

6

95.9

27.4

27.4

0.0

0.0

0.0

27.4

95.9

27.4

0.0

0.0

0.0

27.4

27.4

95.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

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

16.7

27.2

27.2

0.0

0.0

0.0

27.2

16.7

27.2

0.0

0.0

0.0

27.2

27.2

16.7

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

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

59.3

45.0

35.0

0.0

0.0

0.0

45.0

63.8

45.0

0.0

0.0

0.0

35.0

45.0

59.3

0.0

0.0

0.0

0.0

0.0

0.0

0.1

0.0

0.0

0.0

0.0

0.0

0.0

17.8

0.0

0.0

0.0

0.0

0.0

0.0

0.2
Elastic constants [As]

1

2

3

4

5

6

62.1

38.7

49.9

16.1

0.0

0.0

38.7

62.1

49.9

0.0

0.0

0.0

49.9

49.9

50.9

0.3

0.0

0.0

16.1

0.0

0.3

22.3

0.0

0.0

0.0

0.0

0.0

0.0

22.3

15.9

0.0

0.0

0.0

0.0

15.9

11.3
Elastic constants [Sb(mP4)]

1

2

3

4

5

6

62.1

61.2

27.4

0.0

0.0

0.0

61.2

62.1

27.4

0.0

0.0

0.0

27.4

27.4

95.9

0.0

0.0

0.0

0.0

0.0

0.0

0.1

0.0

0.0

0.0

0.0

0.0

0.0

0.1

0.0

0.0

0.0

0.0

0.0

0.0

33.2
Elastic constants [Sn]

1

2

3

4

5

6

48.5

49.8

36.5

0.0

0.0

0.0

49.8

48.5

36.5

0.0

0.0

0.0

36.5

36.5

102.2

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

95.9

27.4

27.4

0.0

0.0

0.0

27.4

95.9

27.4

0.0

0.0

0.0

27.4

27.4

95.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

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 [Se(gamma)]

1

2

3

4

5

6

62.1

38.7

49.9

16.1

0.0

0.0

38.7

62.1

49.9

0.0

0.0

0.0

49.9

49.9

50.9

0.3

0.0

0.0

16.1

0.0

0.3

22.3

0.0

0.0

0.0

0.0

0.0

0.0

22.3

15.9

0.0

0.0

0.0

0.0

15.9

11.3
Elastic constants [Te3]

1

2

3

4

5

6

115.9

46.2

83.8

0.0

0.0

0.0

46.2

115.7

83.8

15.3

0.0

0.0

83.8

83.8

190.9

0.2

0.0

0.0

0.0

15.3

0.2

65.3

0.0

0.0

0.0

0.0

0.0

0.0

65.3

0.0

0.0

0.0

0.0

0.0

0.0

36.8