polymlp-00284-hybrid-0003 (Hf-2024-06-10-hybrid)

Energy distribution

../../../../_images/distribution2459.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred284.png

Equation of state

../../../../_images/polymlp_eos284.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep284.png

Phonon density of states

../../../../_images/polymlp_phonon_dos284.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-6.48537

-6.48639

icsd-31692-[Pu(mP16)]

-6.48536

-6.48644

icsd-236858-[O8]

-6.48535

-6.48644

icsd-653381-[U]

-6.48535

-6.48639

icsd-652633-[Sm]

-6.45322

-6.45421

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

-6.44639

-6.44168

icsd-56897-[SmNiSb]

-6.44491

-6.44527

icsd-187431-[CaHg2]

-6.44491

-6.44529

icsd-31170-[C(P63mc)]

-6.43984

-6.4396

icsd-193439-[Graphite(2H)]

-6.43984

-6.43963

icsd-52916-[La]

-6.4328

-6.43309

icsd-161381-[K(HP)]

-6.43279

-6.43309

icsd-182587-[Nickeline-NiAs]

-6.43272

-6.433

icsd-30606-[Se(beta)]

-6.42396

-6.42373

icsd-52914-[ccp-Cu]

-6.41253

-6.41246

icsd-104296-[Hg(LT)]

-6.41253

-6.41214

icsd-168172-[I(Immm)]

-6.41253

-6.41228

icsd-15535-[O2(hR2)]

-6.41252

-6.41254

icsd-639810-[In]

-6.41252

-6.41228

icsd-248500-[O2(mS4)]

-6.41252

-6.41245

icsd-189786-[Si(oS16)]

-6.41251

-6.41226

icsd-108682-[Pr(hP6)]

-6.41226

-6.4119

icsd-57192-[Cs(tP8)]

-6.38621

-6.38729

icsd-109012-[Li(cI16)]

-6.38615

-6.38531

icsd-157920-[IrV]

-6.38493

-6.38438

icsd-245956-[Ge]

-6.37743

-6.37758

icsd-642937-[Mn(cP20)]

-6.3439

-6.34654

icsd-26482-[N2(cP8)]

-6.34281

-6.34359

icsd-27249-[CO]

-6.3428

-6.3436

icsd-246446-[Bi(III)]

-6.34017

-6.33998

icsd-52412-[Sc]

-6.34017

-6.34031

icsd-43216-[Sn(tI2)]

-6.34016

-6.33997

icsd-648333-[Pa]

-6.34016

-6.33999

icsd-105489-[FeB]

-6.34014

-6.34011

icsd-24892-[N2]

-6.33618

-6.33659

icsd-653797-[Pu(mS34)]

-6.33492

-6.33601

icsd-248474-[Pu(oF8)]

-6.32479

-6.32432

icsd-76041-[U(beta)]

-6.30779

-6.30989

icsd-97742-[Sb2Te3]

-6.30482

-6.30482

icsd-76156-[bcc-W]

-6.3048

-6.30505

icsd-656457-[Po(hR1)]

-6.3048

-6.30483

icsd-31829-[Graphite(3R)]

-6.30479

-6.3048

icsd-644520-[N2(epsilon)]

-6.30477

-6.3048

icsd-194468-[I2]

-6.30471

-6.30482

icsd-43539-[Ga(Cmcm)]

-6.28808

-6.28892

icsd-280872-[Ta(tP30)]

-6.27873

-6.27855

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

-6.27859

-6.27854

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

-6.26488

-6.26471

icsd-52501-[Te(mP4)]

-6.25659

-6.25654

icsd-189436-[B(tP50)]

-6.25436

-6.25914

icsd-108326-[Cr3Si]

-6.24461

-6.24374

icsd-609832-[P(black)]

-6.23323

-6.23271

icsd-173517-[Ge(HP)]

-6.20074

-6.18739

icsd-2091-[Se3S5]

-6.19151

-6.19336

icsd-165725-[Co(tP28)]

-6.16307

-6.16613

icsd-43251-[S8(Fddd)]

-6.1463

-6.14621

icsd-26463-[S12]

-6.08482

-6.08611

icsd-37090-[S6]

-6.08222

-6.08237

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

-6.05989

-6.05935

icsd-42679-[Sb(mP4)]

-6.02665

-6.02717

icsd-165132-[B28]

-6.0212

-6.02314

icsd-162242-[Ca(III)]

-6.01812

-6.01772

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

-6.01812

-6.01797

icsd-189460-[MnP]

-6.01554

-6.01539

icsd-109018-[Cs(HP)]

-6.00729

-6.00794

icsd-653719-[Bi]

-5.89396

-5.89524

icsd-162256-[Ga]

-5.89222

-5.89288

icsd-56503-[GaSb]

-5.83325

-5.83357

icsd-236662-[Sn]

-5.83324

-5.83352

icsd-188336-[(Ca8)xCa2]

-5.76577

-5.76562

icsd-616526-[As]

-5.40643

-5.40617

icsd-109027-[Sr(HP)]

-5.40642

-5.40802

icsd-181082-[C(P1)]

-5.40642

-5.40802

icsd-43211-[Po(alpha)]

-5.40642

-5.40802

icsd-28540-[H2]

-5.40642

-5.40648

icsd-182732-[BN(P1)]

-5.40641

-5.40634

icsd-653045-[Se(gamma)]

-5.40641

-5.4062

icsd-88815-[Graphite(oS16)]

-5.31901

-5.31998

icsd-62747-[B(hR12)]

-4.99096

-4.99031

icsd-245950-[Ge(cF136)]

-4.77749

-4.77571

icsd-88820-[Si(HP)]

-4.68015

-4.67916

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

-3.8534

-3.85415

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

-3.85157

-3.85214

icsd-167204-[Ge(hP8)]

-3.82471

-3.82735

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

-3.79648

-3.79648

icsd-185973-[C3N2]

-3.55898

-3.55576

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.137

3.7301

3.7301

3.1721

90.0

90.0

90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.5061

5.5226

5.5226

3.0003

90.0

90.0

90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.9831

2.9759

2.9759

2.9967

90.0

90.0

120.0

Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

200.9182

3.1858

3.1858

22.8587

90.0

90.0

120.0

Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

89.5553

3.19

3.19

10.1621

90.0

90.0

120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

269.5764

6.4599

6.4599

6.4599

90.0

90.0

90.0

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.2903

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

89.0694

4.4659

4.4659

4.4659

90.0

90.0

90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.0261

3.531

3.531

3.531

90.0

90.0

90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.5095

3.193

3.193

5.041

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

115.7

127.0

79.4

0.0

0.0

0.0

127.0

115.7

79.4

0.0

0.0

0.0

79.4

79.4

175.7

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

59.4

0.0

0.0

0.0

0.0

0.0

0.0

44.5

Elastic constants [Sn]

1

2

3

4

5

6

153.1

43.0

55.4

0.0

0.0

0.0

43.0

153.1

55.4

0.0

0.0

0.0

55.4

55.4

205.9

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 [Bi]

1

2

3

4

5

6

257.0

10.8

60.1

0.0

0.0

0.0

10.8

223.0

10.8

0.0

0.0

0.0

60.1

10.8

257.0

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

96.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

Elastic constants [Sm]

1

2

3

4

5

6

210.9

72.9

68.0

4.7

0.0

0.0

72.9

210.9

68.0

0.0

0.0

0.0

68.0

68.0

211.1

0.0

0.0

0.0

4.7

0.0

0.0

47.4

0.0

0.0

0.0

0.0

0.0

0.0

47.4

4.8

0.0

0.0

0.0

0.0

4.8

68.5

Elastic constants [La]

1

2

3

4

5

6

200.2

75.9

71.5

0.0

0.0

0.0

75.9

200.2

71.5

0.0

0.0

0.0

71.5

71.5

194.2

0.0

0.0

0.0

0.0

0.0

0.0

42.0

0.0

0.0

0.0

0.0

0.0

0.0

42.0

0.0

0.0

0.0

0.0

0.0

0.0

61.6

Elastic constants [diamond]

1

2

3

4

5

6

0.0

55.3

55.3

0.0

0.0

0.0

55.3

0.0

55.3

0.0

0.0

0.0

55.3

55.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

9.4

0.0

0.0

0.0

0.0

0.0

0.0

9.4

0.0

0.0

0.0

0.0

0.0

0.0

9.4

Elastic constants [sc]

1

2

3

4

5

6

126.4

48.9

48.9

0.0

0.0

0.0

48.9

126.4

48.9

0.0

0.0

0.0

48.9

48.9

126.4

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

141.2

86.6

86.6

0.0

0.0

0.0

86.6

141.2

86.6

0.0

0.0

0.0

86.6

86.6

141.2

0.0

0.0

0.0

0.0

0.0

0.0

68.3

0.0

0.0

0.0

0.0

0.0

0.0

68.3

0.0

0.0

0.0

0.0

0.0

0.0

68.3

Elastic constants [bcc]

1

2

3

4

5

6

61.5

120.2

120.2

0.0

0.0

0.0

120.2

61.5

120.2

0.0

0.0

0.0

120.2

120.2

61.5

0.0

0.0

0.0

0.0

0.0

0.0

52.2

0.0

0.0

0.0

0.0

0.0

0.0

52.2

0.0

0.0

0.0

0.0

0.0

0.0

52.2

Elastic constants [hcp]

1

2

3

4

5

6

211.7

63.6

71.7

0.0

0.0

0.0

63.6

211.7

71.7

0.0

0.0

0.0

71.7

71.7

198.3

0.0

0.0

0.0

0.0

0.0

0.0

53.8

0.0

0.0

0.0

0.0

0.0

0.0

53.7

0.0

0.0

0.0

0.0

0.0

0.0

73.7