polymlp-00183 (Bi-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2322.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred147.png

Equation of state

../../../../_images/polymlp_eos147.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep147.png

Phonon density of states

../../../../_images/polymlp_phonon_dos147.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-28540-[H2]

-2.53325

-2.54161

icsd-193439-[Graphite(2H)]

-2.53298

-2.53873

icsd-236858-[O8]

-2.53247

-2.54968

icsd-31170-[C(P63mc)]

-2.51791

-2.52061

icsd-31692-[Pu(mP16)]

-2.51498

-2.518

icsd-57192-[Cs(tP8)]

-2.5097

-2.50367

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

-2.50955

-2.50389

icsd-181082-[C(P1)]

-2.50955

-2.50421

icsd-43211-[Po(alpha)]

-2.50955

-2.50421

icsd-97742-[Sb2Te3]

-2.50954

-2.50885

icsd-653045-[Se(gamma)]

-2.50954

-2.50843

icsd-109027-[Sr(HP)]

-2.50954

-2.50421

icsd-616526-[As]

-2.50953

-2.50843

icsd-105489-[FeB]

-2.50937

-2.50695

icsd-162242-[Ca(III)]

-2.50936

-2.50682

icsd-162256-[Ga]

-2.50904

-2.50133

icsd-56503-[GaSb]

-2.50862

-2.50576

icsd-236662-[Sn]

-2.5086

-2.50573

icsd-26482-[N2(cP8)]

-2.50776

-2.50307

icsd-189460-[MnP]

-2.50681

-2.5073

icsd-653719-[Bi]

-2.50288

-2.50771

icsd-609832-[P(black)]

-2.49837

-2.50127

icsd-109018-[Cs(HP)]

-2.49765

-2.49993

icsd-43539-[Ga(Cmcm)]

-2.49227

-2.48648

icsd-653381-[U]

-2.48887

-2.49012

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

-2.48874

-2.48847

icsd-248500-[O2(mS4)]

-2.48851

-2.48753

icsd-42679-[Sb(mP4)]

-2.48794

-2.48805

icsd-182587-[Nickeline-NiAs]

-2.47676

-2.47575

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

-2.47348

-2.4732

icsd-189786-[Si(oS16)]

-2.47323

-2.47617

icsd-52501-[Te(mP4)]

-2.46543

-2.4664

icsd-280872-[Ta(tP30)]

-2.45945

-2.46167

icsd-76041-[U(beta)]

-2.45733

-2.46589

icsd-24892-[N2]

-2.45671

-2.45661

icsd-167204-[Ge(hP8)]

-2.45442

-2.46527

icsd-30606-[Se(beta)]

-2.44947

-2.45158

icsd-52412-[Sc]

-2.4489

-2.45096

icsd-653797-[Pu(mS34)]

-2.44589

-2.44965

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

-2.44208

-2.44257

icsd-43251-[S8(Fddd)]

-2.43512

-2.4351

icsd-173517-[Ge(HP)]

-2.43434

-2.42791

icsd-157920-[IrV]

-2.42249

-2.42368

icsd-109012-[Li(cI16)]

-2.42235

-2.42213

icsd-246446-[Bi(III)]

-2.4222

-2.42188

icsd-648333-[Pa]

-2.42219

-2.42189

icsd-43216-[Sn(tI2)]

-2.42219

-2.42188

icsd-76156-[bcc-W]

-2.42216

-2.42188

icsd-26463-[S12]

-2.42211

-2.42459

icsd-656457-[Po(hR1)]

-2.42103

-2.42391

icsd-194468-[I2]

-2.41626

-2.41497

icsd-652876-[hcp-Mg]

-2.41537

-2.41232

icsd-161381-[K(HP)]

-2.41484

-2.41712

icsd-187431-[CaHg2]

-2.40963

-2.40932

icsd-56897-[SmNiSb]

-2.40963

-2.40932

icsd-248474-[Pu(oF8)]

-2.40936

-2.40741

icsd-165132-[B28]

-2.405

-2.4051

icsd-652633-[Sm]

-2.40442

-2.40525

icsd-642937-[Mn(cP20)]

-2.40028

-2.40151

icsd-52916-[La]

-2.39842

-2.39786

icsd-88820-[Si(HP)]

-2.39694

-2.39887

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

-2.38329

-2.38373

icsd-168172-[I(Immm)]

-2.37625

-2.37542

icsd-639810-[In]

-2.37603

-2.37546

icsd-108682-[Pr(hP6)]

-2.37063

-2.37101

icsd-104296-[Hg(LT)]

-2.3706

-2.36821

icsd-52914-[ccp-Cu]

-2.37011

-2.3695

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

-2.3582

-2.35831

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

-2.35754

-2.35777

icsd-31829-[Graphite(3R)]

-2.35676

-2.35738

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

-2.35676

-2.35776

icsd-189436-[B(tP50)]

-2.35119

-2.35569

icsd-644520-[N2(epsilon)]

-2.33873

-2.33634

icsd-27249-[CO]

-2.3347

-2.33623

icsd-2091-[Se3S5]

-2.30728

-2.32309

icsd-62747-[B(hR12)]

-2.30574

-2.30688

icsd-108326-[Cr3Si]

-2.30362

-2.30427

icsd-88815-[Graphite(oS16)]

-2.28791

-2.29785

icsd-185973-[C3N2]

-2.27551

-2.28402

icsd-245950-[Ge(cF136)]

-2.25357

-2.25272

icsd-245956-[Ge]

-2.25115

-2.24628

icsd-15535-[O2(hR2)]

-2.24865

-2.2534

icsd-37090-[S6]

-2.2234

-2.2191

icsd-188336-[(Ca8)xCa2]

-2.16916

-2.17195

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

126.895

5.0251

5.0251

5.0251

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.1098

3.9814

3.9814

3.9814

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.3934

4.2265

4.2265

3.5488

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.0888

3.2738

3.2738

3.2738

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

386.6447

7.2851

7.2851

7.2851

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

291.5392

4.5504

12.776

5.0148

90.0

90.0

90.0
Lattice constants [As] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.0888

3.2738

3.2738

3.2738

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

138.8645

6.4562

4.6989

4.5774

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.0888

3.2738

3.2738

3.2738

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

135.9473

6.3536

6.3536

3.3677

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

35.3

64.6

64.6

0.0

0.0

0.0

64.6

35.3

64.6

0.0

0.0

0.0

64.6

64.6

35.3

0.0

0.0

0.0

0.0

0.0

0.0

0.2

0.0

0.0

0.0

0.0

0.0

0.0

0.2

0.0

0.0

0.0

0.0

0.0

0.0

0.2
Elastic constants [bcc]

1

2

3

4

5

6

56.1

45.5

45.5

0.0

0.0

0.0

45.5

56.1

45.5

0.0

0.0

0.0

45.5

45.5

56.1

0.0

0.0

0.0

0.0

0.0

0.0

26.6

0.0

0.0

0.0

0.0

0.0

0.0

26.6

0.0

0.0

0.0

0.0

0.0

0.0

26.6
Elastic constants [hcp]

1

2

3

4

5

6

70.3

42.8

42.8

0.0

0.0

0.0

42.8

73.1

8.4

0.0

0.0

0.0

42.8

8.4

73.1

0.0

0.0

0.0

0.0

0.0

0.0

7.6

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

8.6
Elastic constants [sc]

1

2

3

4

5

6

135.6

0.0

0.0

0.0

0.0

0.0

0.0

135.6

0.0

0.0

0.0

0.0

0.0

0.0

135.6

0.0

0.0

0.0

0.0

0.0

0.0

7.5

0.0

0.0

0.0

0.0

0.0

0.0

7.5

0.0

0.0

0.0

0.0

0.0

0.0

7.5
Elastic constants [diamond]

1

2

3

4

5

6

36.8

34.4

34.4

0.0

0.0

0.0

34.4

36.8

34.4

0.0

0.0

0.0

34.4

34.4

36.8

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

5.4

0.0

0.0

0.0

0.0

0.0

0.0

5.4
Elastic constants [P(black)]

1

2

3

4

5

6

68.2

0.5

53.6

0.0

0.0

0.0

0.5

108.4

10.4

0.0

0.0

0.0

53.6

10.4

58.8

0.0

0.0

0.0

0.0

0.0

0.0

5.9

0.0

0.0

0.0

0.0

0.0

0.0

59.4

0.0

0.0

0.0

0.0

0.0

0.0

2.7
Elastic constants [As]

1

2

3

4

5

6

73.0

20.7

42.3

29.7

0.0

0.0

20.7

73.1

42.2

0.0

0.0

0.0

42.3

42.2

53.6

0.0

0.0

0.0

29.7

0.0

0.0

48.8

0.0

0.0

0.0

0.0

0.0

0.0

48.8

29.1

0.0

0.0

0.0

0.0

29.1

28.2
Elastic constants [Sb(mP4)]

1

2

3

4

5

6

72.8

63.6

12.3

0.0

0.0

0.0

63.6

76.8

8.7

0.0

0.0

0.0

12.3

8.7

132.3

0.0

0.0

0.0

0.0

0.0

0.0

7.0

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

69.8
Elastic constants [Se(gamma)]

1

2

3

4

5

6

73.0

20.7

42.3

29.7

0.0

0.0

20.7

73.1

42.2

0.0

0.0

0.0

42.3

42.2

53.6

0.0

0.0

0.0

29.7

0.0

0.0

48.8

0.0

0.0

0.0

0.0

0.0

0.0

48.8

29.1

0.0

0.0

0.0

0.0

29.1

28.2
Elastic constants [Bi]

1

2

3

4

5

6

79.7

6.6

43.0

0.0

21.6

0.0

6.6

110.2

13.5

0.0

0.0

0.0

43.0

13.5

70.0

0.0

0.0

0.0

0.0

0.0

0.0

5.4

0.0

3.3

21.6

0.0

0.0

0.0

30.4

0.0

0.0

0.0

0.0

3.3

0.0

9.9