polymlp-00185-hybrid-0011 (Hf-2024-06-10-hybrid)

Energy distribution

../../../../_images/distribution2455.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred280.png

Equation of state

../../../../_images/polymlp_eos280.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep280.png

Phonon density of states

../../../../_images/polymlp_phonon_dos280.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-6.48542

-6.48639

icsd-31692-[Pu(mP16)]

-6.48542

-6.48644

icsd-236858-[O8]

-6.48541

-6.48644

icsd-653381-[U]

-6.48541

-6.48639

icsd-652633-[Sm]

-6.45174

-6.45421

icsd-56897-[SmNiSb]

-6.44476

-6.44527

icsd-187431-[CaHg2]

-6.44475

-6.44529

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

-6.44178

-6.44168

icsd-31170-[C(P63mc)]

-6.43957

-6.4396

icsd-193439-[Graphite(2H)]

-6.43957

-6.43963

icsd-52916-[La]

-6.43334

-6.43309

icsd-161381-[K(HP)]

-6.43333

-6.43309

icsd-182587-[Nickeline-NiAs]

-6.43324

-6.433

icsd-30606-[Se(beta)]

-6.42611

-6.42373

icsd-52914-[ccp-Cu]

-6.41263

-6.41246

icsd-104296-[Hg(LT)]

-6.41263

-6.41214

icsd-168172-[I(Immm)]

-6.41263

-6.41228

icsd-15535-[O2(hR2)]

-6.41262

-6.41254

icsd-639810-[In]

-6.41262

-6.41228

icsd-248500-[O2(mS4)]

-6.41262

-6.41245

icsd-189786-[Si(oS16)]

-6.41261

-6.41226

icsd-108682-[Pr(hP6)]

-6.41238

-6.4119

icsd-157920-[IrV]

-6.38606

-6.38438

icsd-57192-[Cs(tP8)]

-6.38516

-6.38729

icsd-109012-[Li(cI16)]

-6.38406

-6.38531

icsd-245956-[Ge]

-6.37667

-6.37758

icsd-26482-[N2(cP8)]

-6.34231

-6.34359

icsd-27249-[CO]

-6.34229

-6.3436

icsd-642937-[Mn(cP20)]

-6.34066

-6.34654

icsd-246446-[Bi(III)]

-6.34008

-6.33998

icsd-52412-[Sc]

-6.34007

-6.34031

icsd-43216-[Sn(tI2)]

-6.34007

-6.33997

icsd-648333-[Pa]

-6.34007

-6.33999

icsd-105489-[FeB]

-6.34005

-6.34011

icsd-24892-[N2]

-6.33553

-6.33659

icsd-653797-[Pu(mS34)]

-6.33246

-6.33601

icsd-248474-[Pu(oF8)]

-6.32568

-6.32432

icsd-97742-[Sb2Te3]

-6.3059

-6.30482

icsd-76156-[bcc-W]

-6.30573

-6.30505

icsd-656457-[Po(hR1)]

-6.30572

-6.30483

icsd-31829-[Graphite(3R)]

-6.30571

-6.3048

icsd-644520-[N2(epsilon)]

-6.30569

-6.3048

icsd-194468-[I2]

-6.30562

-6.30482

icsd-76041-[U(beta)]

-6.30528

-6.30989

icsd-43539-[Ga(Cmcm)]

-6.28658

-6.28892

icsd-280872-[Ta(tP30)]

-6.2797

-6.27855

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

-6.27944

-6.27854

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

-6.26353

-6.26471

icsd-52501-[Te(mP4)]

-6.25754

-6.25654

icsd-108326-[Cr3Si]

-6.24494

-6.24374

icsd-189436-[B(tP50)]

-6.24216

-6.25914

icsd-609832-[P(black)]

-6.23412

-6.23271

icsd-173517-[Ge(HP)]

-6.20851

-6.18739

icsd-2091-[Se3S5]

-6.18742

-6.19336

icsd-165725-[Co(tP28)]

-6.16077

-6.16613

icsd-43251-[S8(Fddd)]

-6.14527

-6.14621

icsd-37090-[S6]

-6.08252

-6.08237

icsd-26463-[S12]

-6.08099

-6.08611

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

-6.06096

-6.05935

icsd-42679-[Sb(mP4)]

-6.02419

-6.02717

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

-6.01794

-6.01797

icsd-162242-[Ca(III)]

-6.01793

-6.01772

icsd-165132-[B28]

-6.01724

-6.02314

icsd-189460-[MnP]

-6.0163

-6.01539

icsd-109018-[Cs(HP)]

-6.00787

-6.00794

icsd-162256-[Ga]

-5.89222

-5.89288

icsd-653719-[Bi]

-5.89101

-5.89524

icsd-56503-[GaSb]

-5.83368

-5.83357

icsd-236662-[Sn]

-5.83367

-5.83352

icsd-188336-[(Ca8)xCa2]

-5.76555

-5.76562

icsd-616526-[As]

-5.40637

-5.40617

icsd-109027-[Sr(HP)]

-5.40636

-5.40802

icsd-181082-[C(P1)]

-5.40636

-5.40802

icsd-43211-[Po(alpha)]

-5.40636

-5.40802

icsd-28540-[H2]

-5.40636

-5.40648

icsd-182732-[BN(P1)]

-5.40636

-5.40634

icsd-653045-[Se(gamma)]

-5.40636

-5.4062

icsd-88815-[Graphite(oS16)]

-5.31922

-5.31998

icsd-62747-[B(hR12)]

-4.99147

-4.99031

icsd-245950-[Ge(cF136)]

-4.77946

-4.77571

icsd-88820-[Si(HP)]

-4.68054

-4.67916

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

-3.85205

-3.85415

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

-3.85159

-3.85214

icsd-167204-[Ge(hP8)]

-3.82494

-3.82735

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

-3.7966

-3.79648

icsd-185973-[C3N2]

-3.55991

-3.55576

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.1272

3.7298

3.7298

3.172

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.4982

5.5218

5.5218

3.0009

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.1272

3.7298

3.7298

3.172

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

201.0404

3.1878

3.1878

22.8445

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

89.5209

3.1887

3.1887

10.1663

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

269.4075

6.4586

6.4586

6.4586

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.2898

2.8961

2.8961

2.8961

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

89.0728

4.466

4.466

4.466

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.0269

3.5311

3.5311

3.5311

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.5132

3.1937

3.1937

5.0394

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

120.3

142.3

81.5

0.0

0.0

0.0

142.3

120.3

81.5

0.0

0.0

0.0

81.5

81.5

178.9

0.0

0.0

0.0

0.0

0.0

0.0

64.4

0.0

0.0

0.0

0.0

0.0

0.0

64.4

0.0

0.0

0.0

0.0

0.0

0.0

61.8
Elastic constants [Sn]

1

2

3

4

5

6

148.5

31.0

63.0

0.0

0.0

0.0

31.0

148.5

63.0

0.0

0.0

0.0

63.0

63.0

180.3

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 [Bi]

1

2

3

4

5

6

198.0

64.8

81.5

0.0

0.0

0.0

64.8

198.0

81.5

0.0

0.0

0.0

81.5

81.5

178.9

0.0

0.0

0.0

0.0

0.0

0.0

64.5

0.0

0.0

0.0

0.0

0.0

0.0

64.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

192.6

68.5

67.4

4.8

0.0

0.0

68.5

192.6

67.4

0.0

0.0

0.0

67.4

67.4

211.4

0.0

0.0

0.0

4.8

0.0

0.0

47.1

0.0

0.0

0.0

0.0

0.0

0.0

47.1

4.9

0.0

0.0

0.0

0.0

4.9

61.9
Elastic constants [La]

1

2

3

4

5

6

179.7

67.4

59.1

0.0

0.0

0.0

67.4

179.7

59.1

0.0

0.0

0.0

59.1

59.1

188.2

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

40.3

0.0

0.0

0.0

0.0

0.0

0.0

56.0
Elastic constants [diamond]

1

2

3

4

5

6

0.0

49.1

49.1

0.0

0.0

0.0

49.1

0.0

49.1

0.0

0.0

0.0

49.1

49.1

0.0

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

3.7

0.0

0.0

0.0

0.0

0.0

0.0

3.7
Elastic constants [sc]

1

2

3

4

5

6

128.5

51.9

51.9

0.0

0.0

0.0

51.9

128.5

51.9

0.0

0.0

0.0

51.9

51.9

128.5

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 [fcc]

1

2

3

4

5

6

150.1

86.9

86.9

0.0

0.0

0.0

86.9

150.1

86.9

0.0

0.0

0.0

86.9

86.9

150.1

0.0

0.0

0.0

0.0

0.0

0.0

69.2

0.0

0.0

0.0

0.0

0.0

0.0

69.2

0.0

0.0

0.0

0.0

0.0

0.0

69.2
Elastic constants [bcc]

1

2

3

4

5

6

74.4

130.6

130.6

0.0

0.0

0.0

130.6

74.4

130.6

0.0

0.0

0.0

130.6

130.6

74.4

0.0

0.0

0.0

0.0

0.0

0.0

56.6

0.0

0.0

0.0

0.0

0.0

0.0

56.6

0.0

0.0

0.0

0.0

0.0

0.0

56.6
Elastic constants [hcp]

1

2

3

4

5

6

204.2

64.4

73.5

0.0

0.0

0.0

64.4

204.2

73.5

0.0

0.0

0.0

73.5

73.5

215.4

0.0

0.0

0.0

0.0

0.0

0.0

57.7

0.0

0.0

0.0

0.0

0.0

0.0

57.4

0.0

0.0

0.0

0.0

0.0

0.0

69.7