polymlp-00188 (Bi-2024-06-06-hybrid)

Energy distribution

../../../../_images/distribution2325.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred150.png

Equation of state

../../../../_images/polymlp_eos150.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep150.png

Phonon density of states

../../../../_images/polymlp_phonon_dos150.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-28540-[H2]

-2.53345

-2.54161

icsd-193439-[Graphite(2H)]

-2.5332

-2.53873

icsd-236858-[O8]

-2.53253

-2.54968

icsd-31170-[C(P63mc)]

-2.51805

-2.52061

icsd-31692-[Pu(mP16)]

-2.51504

-2.518

icsd-57192-[Cs(tP8)]

-2.50966

-2.50367

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

-2.50958

-2.50389

icsd-181082-[C(P1)]

-2.50957

-2.50421

icsd-43211-[Po(alpha)]

-2.50957

-2.50421

icsd-97742-[Sb2Te3]

-2.50957

-2.50885

icsd-653045-[Se(gamma)]

-2.50957

-2.50843

icsd-109027-[Sr(HP)]

-2.50956

-2.50421

icsd-616526-[As]

-2.50955

-2.50843

icsd-105489-[FeB]

-2.50938

-2.50695

icsd-162242-[Ca(III)]

-2.50938

-2.50682

icsd-162256-[Ga]

-2.50901

-2.50133

icsd-56503-[GaSb]

-2.50856

-2.50576

icsd-236662-[Sn]

-2.50854

-2.50573

icsd-26482-[N2(cP8)]

-2.50785

-2.50307

icsd-189460-[MnP]

-2.50679

-2.5073

icsd-653719-[Bi]

-2.50313

-2.50771

icsd-609832-[P(black)]

-2.49831

-2.50127

icsd-109018-[Cs(HP)]

-2.49754

-2.49993

icsd-43539-[Ga(Cmcm)]

-2.49254

-2.48648

icsd-653381-[U]

-2.48884

-2.49012

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

-2.48877

-2.48847

icsd-248500-[O2(mS4)]

-2.48854

-2.48753

icsd-42679-[Sb(mP4)]

-2.48722

-2.48805

icsd-182587-[Nickeline-NiAs]

-2.47668

-2.47575

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

-2.47342

-2.4732

icsd-189786-[Si(oS16)]

-2.47254

-2.47617

icsd-52501-[Te(mP4)]

-2.46527

-2.4664

icsd-280872-[Ta(tP30)]

-2.45981

-2.46167

icsd-76041-[U(beta)]

-2.45752

-2.46589

icsd-24892-[N2]

-2.45679

-2.45661

icsd-167204-[Ge(hP8)]

-2.4558

-2.46527

icsd-30606-[Se(beta)]

-2.44933

-2.45158

icsd-52412-[Sc]

-2.44922

-2.45096

icsd-653797-[Pu(mS34)]

-2.44639

-2.44965

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

-2.44189

-2.44257

icsd-43251-[S8(Fddd)]

-2.43519

-2.4351

icsd-173517-[Ge(HP)]

-2.43466

-2.42791

icsd-26463-[S12]

-2.42301

-2.42459

icsd-157920-[IrV]

-2.42247

-2.42368

icsd-109012-[Li(cI16)]

-2.42233

-2.42213

icsd-246446-[Bi(III)]

-2.42217

-2.42188

icsd-648333-[Pa]

-2.42217

-2.42189

icsd-43216-[Sn(tI2)]

-2.42216

-2.42188

icsd-76156-[bcc-W]

-2.42213

-2.42188

icsd-656457-[Po(hR1)]

-2.421

-2.42391

icsd-194468-[I2]

-2.41632

-2.41497

icsd-652876-[hcp-Mg]

-2.41538

-2.41232

icsd-161381-[K(HP)]

-2.41485

-2.41712

icsd-187431-[CaHg2]

-2.40988

-2.40932

icsd-56897-[SmNiSb]

-2.40987

-2.40932

icsd-248474-[Pu(oF8)]

-2.40933

-2.40741

icsd-165132-[B28]

-2.4057

-2.4051

icsd-652633-[Sm]

-2.40437

-2.40525

icsd-642937-[Mn(cP20)]

-2.39988

-2.40151

icsd-52916-[La]

-2.39848

-2.39786

icsd-88820-[Si(HP)]

-2.39749

-2.39887

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

-2.38313

-2.38373

icsd-168172-[I(Immm)]

-2.37624

-2.37542

icsd-639810-[In]

-2.37601

-2.37546

icsd-108682-[Pr(hP6)]

-2.37052

-2.37101

icsd-104296-[Hg(LT)]

-2.3705

-2.36821

icsd-52914-[ccp-Cu]

-2.36998

-2.3695

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

-2.35897

-2.35831

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

-2.35765

-2.35777

icsd-31829-[Graphite(3R)]

-2.35672

-2.35738

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

-2.35672

-2.35776

icsd-189436-[B(tP50)]

-2.35082

-2.35569

icsd-644520-[N2(epsilon)]

-2.3385

-2.33634

icsd-27249-[CO]

-2.33491

-2.33623

icsd-2091-[Se3S5]

-2.30827

-2.32309

icsd-62747-[B(hR12)]

-2.30594

-2.30688

icsd-108326-[Cr3Si]

-2.30371

-2.30427

icsd-88815-[Graphite(oS16)]

-2.28637

-2.29785

icsd-185973-[C3N2]

-2.27599

-2.28402

icsd-245950-[Ge(cF136)]

-2.25355

-2.25272

icsd-245956-[Ge]

-2.25007

-2.24628

icsd-15535-[O2(hR2)]

-2.24838

-2.2534

icsd-37090-[S6]

-2.22251

-2.2191

icsd-188336-[(Ca8)xCa2]

-2.16943

-2.17195

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

126.8934

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

63.1061

3.9813

3.9813

3.9813

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.2978

4.2122

4.2122

3.5676

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.0889

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

386.663

7.2852

7.2852

7.2852

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

291.3919

4.551

12.7786

5.0106

90.0

90.0

90.0
Lattice constants [As] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.0889

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

138.9103

6.4575

4.6962

4.5806

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.0889

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

135.9706

6.3538

6.3538

3.3681

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

32.4

63.8

63.8

0.0

0.0

0.0

63.8

32.4

63.8

0.0

0.0

0.0

63.8

63.8

32.4

0.0

0.0

0.0

0.0

0.0

0.0

0.3

0.0

0.0

0.0

0.0

0.0

0.0

0.3

0.0

0.0

0.0

0.0

0.0

0.0

0.3
Elastic constants [bcc]

1

2

3

4

5

6

55.7

46.6

46.6

0.0

0.0

0.0

46.6

55.7

46.6

0.0

0.0

0.0

46.6

46.6

55.7

0.0

0.0

0.0

0.0

0.0

0.0

26.7

0.0

0.0

0.0

0.0

0.0

0.0

26.7

0.0

0.0

0.0

0.0

0.0

0.0

26.7
Elastic constants [hcp]

1

2

3

4

5

6

68.3

44.2

44.2

0.0

0.0

0.0

44.2

75.7

7.9

0.0

0.0

0.0

44.2

7.9

75.7

0.0

0.0

0.0

0.0

0.0

0.0

9.1

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

10.3
Elastic constants [sc]

1

2

3

4

5

6

135.4

0.0

0.0

0.0

0.0

0.0

0.0

135.4

0.0

0.0

0.0

0.0

0.0

0.0

135.4

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

36.7

34.7

34.7

0.0

0.0

0.0

34.7

36.7

34.7

0.0

0.0

0.0

34.7

34.7

36.7

0.0

0.0

0.0

0.0

0.0

0.0

5.5

0.0

0.0

0.0

0.0

0.0

0.0

5.5

0.0

0.0

0.0

0.0

0.0

0.0

5.5
Elastic constants [P(black)]

1

2

3

4

5

6

68.8

0.3

54.0

0.0

0.0

0.0

0.3

109.2

9.7

0.0

0.0

0.0

54.0

9.7

58.4

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

58.9

0.0

0.0

0.0

0.0

0.0

0.0

2.5
Elastic constants [As]

1

2

3

4

5

6

73.0

20.8

42.4

29.7

0.0

0.0

20.8

73.0

42.2

0.0

0.0

0.0

42.4

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

48.7

29.0

0.0

0.0

0.0

0.0

29.0

28.2
Elastic constants [Sb(mP4)]

1

2

3

4

5

6

73.5

63.7

12.1

0.0

0.0

0.0

63.7

76.2

8.2

0.0

0.0

0.0

12.1

8.2

134.4

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

3.7

0.0

0.0

0.0

0.0

0.0

0.0

69.4
Elastic constants [Se(gamma)]

1

2

3

4

5

6

73.0

20.8

42.4

29.7

0.0

0.0

20.8

73.0

42.2

0.0

0.0

0.0

42.4

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

48.7

29.0

0.0

0.0

0.0

0.0

29.0

28.2
Elastic constants [Bi]

1

2

3

4

5

6

78.3

6.3

42.0

0.0

20.9

0.0

6.3

108.0

12.9

0.0

0.0

0.0

42.0

12.9

70.4

0.0

0.0

0.0

0.0

0.0

0.0

5.4

0.0

2.6

20.9

0.0

0.0

0.0

30.6

0.0

0.0

0.0

0.0

2.6

0.0

8.9