polymlp-00107-hybrid-0008 (Te-2024-06-11-hybrid)

Energy distribution

../../../../_images/distribution2762.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred587.png

Equation of state

../../../../_images/polymlp_eos587.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep587.png

Phonon density of states

../../../../_images/polymlp_phonon_dos587.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-653048-[Te3]

-2.71723

-2.72736

icsd-104296-[Hg(LT)]

-2.68609

-2.68557

icsd-616526-[As]

-2.68593

-2.68588

icsd-97742-[Sb2Te3]

-2.68593

-2.68579

icsd-656457-[Po(hR1)]

-2.68593

-2.68589

icsd-109027-[Sr(HP)]

-2.68593

-2.68639

icsd-181082-[C(P1)]

-2.68593

-2.68639

icsd-52501-[Te(mP4)]

-2.68593

-2.68652

icsd-653719-[Bi]

-2.68593

-2.68638

icsd-653045-[Se(gamma)]

-2.68593

-2.68589

icsd-105489-[FeB]

-2.68593

-2.68654

icsd-43211-[Po(alpha)]

-2.68593

-2.68639

icsd-236858-[O8]

-2.68593

-2.68652

icsd-162242-[Ca(III)]

-2.68593

-2.68573

icsd-248500-[O2(mS4)]

-2.6859

-2.68587

icsd-162256-[Ga]

-2.68589

-2.68637

icsd-26482-[N2(cP8)]

-2.68589

-2.68637

icsd-108682-[Pr(hP6)]

-2.68587

-2.68575

icsd-31692-[Pu(mP16)]

-2.68587

-2.68693

icsd-57192-[Cs(tP8)]

-2.68581

-2.68631

icsd-42679-[Sb(mP4)]

-2.68571

-2.68563

icsd-37090-[S6]

-2.67091

-2.70372

icsd-652633-[Sm]

-2.64783

-2.65318

icsd-173517-[Ge(HP)]

-2.64749

-2.67988

icsd-26463-[S12]

-2.6273

-2.63193

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

-2.61889

-2.61781

icsd-43539-[Ga(Cmcm)]

-2.61852

-2.618

icsd-188336-[(Ca8)xCa2]

-2.61769

-2.61954

icsd-182732-[BN(P1)]

-2.61679

-2.62531

icsd-76041-[U(beta)]

-2.6008

-2.60917

icsd-280872-[Ta(tP30)]

-2.60039

-2.60446

icsd-194468-[I2]

-2.60009

-2.59979

icsd-609832-[P(black)]

-2.60009

-2.59946

icsd-28540-[H2]

-2.59967

-2.59835

icsd-52412-[Sc]

-2.59903

-2.59924

icsd-182587-[Nickeline-NiAs]

-2.59846

-2.59777

icsd-52916-[La]

-2.59843

-2.59779

icsd-161381-[K(HP)]

-2.59832

-2.59782

icsd-31170-[C(P63mc)]

-2.59827

-2.59755

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

-2.59508

-2.59674

icsd-189460-[MnP]

-2.59506

-2.60766

icsd-2091-[Se3S5]

-2.59429

-2.61124

icsd-165132-[B28]

-2.57984

-2.59095

icsd-30606-[Se(beta)]

-2.57979

-2.58774

icsd-88815-[Graphite(oS16)]

-2.5766

-2.58022

icsd-43251-[S8(Fddd)]

-2.57258

-2.57398

icsd-109018-[Cs(HP)]

-2.56753

-2.5623

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

-2.56656

-2.56595

icsd-168172-[I(Immm)]

-2.56637

-2.56139

icsd-639810-[In]

-2.56634

-2.56141

icsd-56897-[SmNiSb]

-2.54527

-2.54698

icsd-187431-[CaHg2]

-2.54519

-2.54695

icsd-189786-[Si(oS16)]

-2.5397

-2.54204

icsd-165725-[Co(tP28)]

-2.53088

-2.53421

icsd-653797-[Pu(mS34)]

-2.52642

-2.52994

icsd-189436-[B(tP50)]

-2.52578

-2.52733

icsd-248474-[Pu(oF8)]

-2.51305

-2.51285

icsd-56503-[GaSb]

-2.51261

-2.51293

icsd-236662-[Sn]

-2.51261

-2.51293

icsd-24892-[N2]

-2.51132

-2.51068

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

-2.51121

-2.51363

icsd-15535-[O2(hR2)]

-2.5111

-2.51121

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

-2.51021

-2.51125

icsd-245956-[Ge]

-2.50958

-2.51146

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

-2.50799

-2.50802

icsd-653381-[U]

-2.50776

-2.50947

icsd-185973-[C3N2]

-2.50738

-2.50775

icsd-167204-[Ge(hP8)]

-2.49239

-2.49302

icsd-62747-[B(hR12)]

-2.49129

-2.49074

icsd-642937-[Mn(cP20)]

-2.48634

-2.48449

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

-2.46064

-2.46231

icsd-31829-[Graphite(3R)]

-2.45646

-2.45659

icsd-88820-[Si(HP)]

-2.44295

-2.44265

icsd-76156-[bcc-W]

-2.41967

-2.41941

icsd-246446-[Bi(III)]

-2.41967

-2.41941

icsd-43216-[Sn(tI2)]

-2.41966

-2.4194

icsd-648333-[Pa]

-2.41966

-2.4194

icsd-109012-[Li(cI16)]

-2.41964

-2.41939

icsd-157920-[IrV]

-2.41963

-2.41937

icsd-652876-[hcp-Mg]

-2.41961

-2.41979

icsd-193439-[Graphite(2H)]

-2.39644

-2.39696

icsd-245950-[Ge(cF136)]

-2.3368

-2.33675

icsd-52914-[ccp-Cu]

-2.31499

-2.31447

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

-2.30945

-2.30899

icsd-108326-[Cr3Si]

-2.26467

-2.25882

Lattice constants

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

32.7081

3.1981

3.1981

3.1981

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

370.3419

7.1813

7.1813

7.1813

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.0441

3.1714

3.1714

12.7309

90.0

90.0

90.0
Lattice constants [As] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

98.7554

4.4398

4.4398

5.7851

90.0

90.0

120.0
Lattice constants [Sb(mP4)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.1001

4.2708

4.8205

3.2108

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.5299

6.378

6.378

3.1596

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

98.7552

4.4398

4.4398

5.7851

90.0

90.0

120.0
Lattice constants [Te3] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

109.0583

4.5863

4.5863

5.9869

90.0

90.0

120.0

Elastic constants

Elastic constants [sc]

1

2

3

4

5

6

81.5

29.0

29.0

0.0

0.0

0.0

29.0

81.5

29.0

0.0

0.0

0.0

29.0

29.0

81.5

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 [diamond]

1

2

3

4

5

6

21.3

28.5

28.5

0.0

0.0

0.0

28.5

21.3

28.5

0.0

0.0

0.0

28.5

28.5

21.3

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 [P(black)]

1

2

3

4

5

6

65.7

46.8

42.2

0.0

0.0

0.0

46.8

66.4

46.8

0.0

0.0

0.0

42.2

46.8

65.7

0.0

0.0

0.0

0.0

0.0

0.0

5.4

0.0

0.0

0.0

0.0

0.0

0.0

40.4

0.0

0.0

0.0

0.0

0.0

0.0

5.4
Elastic constants [As]

1

2

3

4

5

6

67.9

46.8

43.1

13.8

0.0

0.0

46.8

67.6

43.0

0.0

0.0

0.0

43.1

43.0

47.8

0.1

0.0

0.0

13.8

0.0

0.1

17.7

0.0

0.0

0.0

0.0

0.0

0.0

17.7

13.5

0.0

0.0

0.0

0.0

13.5

8.6
Elastic constants [Sb(mP4)]

1

2

3

4

5

6

67.0

53.6

24.7

0.0

0.0

0.0

53.6

68.5

24.5

0.0

0.0

0.0

24.7

24.5

88.3

0.0

0.0

0.0

0.0

0.0

0.0

7.3

0.0

0.0

0.0

0.0

0.0

0.0

8.0

0.0

0.0

0.0

0.0

0.0

0.0

26.9
Elastic constants [Sn]

1

2

3

4

5

6

51.8

58.0

38.5

0.0

0.0

0.0

58.0

51.8

38.5

0.0

0.0

0.0

38.5

38.5

117.8

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 [Se(gamma)]

1

2

3

4

5

6

67.9

46.8

43.1

13.8

0.0

0.0

46.8

67.6

43.0

0.0

0.0

0.0

43.1

43.0

47.8

0.1

0.0

0.0

13.8

0.0

0.1

17.7

0.0

0.0

0.0

0.0

0.0

0.0

17.7

13.5

0.0

0.0

0.0

0.0

13.5

8.6
Elastic constants [Te3]

1

2

3

4

5

6

93.0

32.7

63.8

0.0

0.0

0.0

32.7

93.0

63.8

22.6

0.0

0.0

63.8

63.8

153.7

0.0

0.0

0.0

0.0

22.6

0.0

61.2

0.0

0.0

0.0

0.0

0.0

0.0

61.3

0.0

0.0

0.0

0.0

0.0

0.0

30.5