polymlp-00192-hybrid-0007 (Hf-2024-06-10-hybrid)

Energy distribution

../../../../_images/distribution2457.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred282.png

Equation of state

../../../../_images/polymlp_eos282.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep282.png

Phonon density of states

../../../../_images/polymlp_phonon_dos282.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-6.48534

-6.48639

icsd-31692-[Pu(mP16)]

-6.48534

-6.48644

icsd-236858-[O8]

-6.48533

-6.48644

icsd-653381-[U]

-6.48533

-6.48639

icsd-652633-[Sm]

-6.45301

-6.45421

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

-6.44746

-6.44168

icsd-56897-[SmNiSb]

-6.44501

-6.44527

icsd-187431-[CaHg2]

-6.445

-6.44529

icsd-31170-[C(P63mc)]

-6.4397

-6.4396

icsd-193439-[Graphite(2H)]

-6.43968

-6.43963

icsd-52916-[La]

-6.43284

-6.43309

icsd-161381-[K(HP)]

-6.43283

-6.43309

icsd-182587-[Nickeline-NiAs]

-6.43274

-6.433

icsd-30606-[Se(beta)]

-6.42474

-6.42373

icsd-52914-[ccp-Cu]

-6.41258

-6.41246

icsd-104296-[Hg(LT)]

-6.41257

-6.41214

icsd-168172-[I(Immm)]

-6.41257

-6.41228

icsd-15535-[O2(hR2)]

-6.41257

-6.41254

icsd-639810-[In]

-6.41257

-6.41228

icsd-248500-[O2(mS4)]

-6.41256

-6.41245

icsd-189786-[Si(oS16)]

-6.41256

-6.41226

icsd-108682-[Pr(hP6)]

-6.41234

-6.4119

icsd-57192-[Cs(tP8)]

-6.3856

-6.38729

icsd-157920-[IrV]

-6.38559

-6.38438

icsd-109012-[Li(cI16)]

-6.38556

-6.38531

icsd-245956-[Ge]

-6.37678

-6.37758

icsd-26482-[N2(cP8)]

-6.34272

-6.34359

icsd-27249-[CO]

-6.34271

-6.3436

icsd-642937-[Mn(cP20)]

-6.3425

-6.34654

icsd-246446-[Bi(III)]

-6.34009

-6.33998

icsd-52412-[Sc]

-6.34009

-6.34031

icsd-43216-[Sn(tI2)]

-6.34009

-6.33997

icsd-648333-[Pa]

-6.34008

-6.33999

icsd-105489-[FeB]

-6.34006

-6.34011

icsd-24892-[N2]

-6.33627

-6.33659

icsd-653797-[Pu(mS34)]

-6.3338

-6.33601

icsd-248474-[Pu(oF8)]

-6.32495

-6.32432

icsd-76041-[U(beta)]

-6.30695

-6.30989

icsd-97742-[Sb2Te3]

-6.30511

-6.30482

icsd-76156-[bcc-W]

-6.30504

-6.30505

icsd-656457-[Po(hR1)]

-6.30504

-6.30483

icsd-31829-[Graphite(3R)]

-6.30503

-6.3048

icsd-644520-[N2(epsilon)]

-6.30501

-6.3048

icsd-194468-[I2]

-6.30494

-6.30482

icsd-43539-[Ga(Cmcm)]

-6.28698

-6.28892

icsd-280872-[Ta(tP30)]

-6.27914

-6.27855

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

-6.27885

-6.27854

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

-6.26466

-6.26471

icsd-52501-[Te(mP4)]

-6.25623

-6.25654

icsd-189436-[B(tP50)]

-6.25056

-6.25914

icsd-108326-[Cr3Si]

-6.24487

-6.24374

icsd-609832-[P(black)]

-6.23343

-6.23271

icsd-173517-[Ge(HP)]

-6.2097

-6.18739

icsd-2091-[Se3S5]

-6.18854

-6.19336

icsd-165725-[Co(tP28)]

-6.16107

-6.16613

icsd-43251-[S8(Fddd)]

-6.1459

-6.14621

icsd-26463-[S12]

-6.08286

-6.08611

icsd-37090-[S6]

-6.08157

-6.08237

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

-6.06019

-6.05935

icsd-42679-[Sb(mP4)]

-6.02612

-6.02717

icsd-165132-[B28]

-6.02023

-6.02314

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

-6.01785

-6.01797

icsd-162242-[Ca(III)]

-6.01785

-6.01772

icsd-189460-[MnP]

-6.01593

-6.01539

icsd-109018-[Cs(HP)]

-6.00746

-6.00794

icsd-653719-[Bi]

-5.8932

-5.89524

icsd-162256-[Ga]

-5.89203

-5.89288

icsd-56503-[GaSb]

-5.833

-5.83357

icsd-236662-[Sn]

-5.83298

-5.83352

icsd-188336-[(Ca8)xCa2]

-5.76591

-5.76562

icsd-616526-[As]

-5.4064

-5.40617

icsd-109027-[Sr(HP)]

-5.4064

-5.40802

icsd-181082-[C(P1)]

-5.4064

-5.40802

icsd-43211-[Po(alpha)]

-5.4064

-5.40802

icsd-28540-[H2]

-5.40639

-5.40648

icsd-182732-[BN(P1)]

-5.40639

-5.40634

icsd-653045-[Se(gamma)]

-5.40639

-5.4062

icsd-88815-[Graphite(oS16)]

-5.31936

-5.31998

icsd-62747-[B(hR12)]

-4.99114

-4.99031

icsd-245950-[Ge(cF136)]

-4.77755

-4.77571

icsd-88820-[Si(HP)]

-4.6811

-4.67916

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

-3.85313

-3.85415

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

-3.85166

-3.85214

icsd-167204-[Ge(hP8)]

-3.82531

-3.82735

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

-3.79642

-3.79648

icsd-185973-[C3N2]

-3.55843

-3.55576

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.1305

3.7301

3.7301

3.1717

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.4991

5.5215

5.5215

3.0013

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.9804

2.9757

2.9757

2.9968

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

89.5458

3.1898

3.1898

10.1624

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

269.3557

6.4582

6.4582

6.4582

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.2918

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

89.0767

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

44.0312

3.5312

3.5312

3.5312

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.5092

3.1937

3.1937

5.0388

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

119.7

131.2

77.7

0.0

0.0

0.0

131.2

119.7

77.7

0.0

0.0

0.0

77.7

77.7

182.0

0.0

0.0

0.0

0.0

0.0

0.0

61.9

0.0

0.0

0.0

0.0

0.0

0.0

61.9

0.0

0.0

0.0

0.0

0.0

0.0

57.0
Elastic constants [Sn]

1

2

3

4

5

6

147.6

39.7

60.3

0.0

0.0

0.0

39.7

147.6

60.3

0.0

0.0

0.0

60.3

60.3

199.1

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

249.9

6.1

62.5

0.0

0.0

0.0

6.1

173.5

6.1

0.0

0.0

0.0

62.5

6.1

250.1

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

96.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [La]

1

2

3

4

5

6

191.7

73.4

63.6

0.0

0.0

0.0

73.4

191.7

63.7

0.0

0.0

0.0

63.6

63.7

202.0

0.0

0.0

0.0

0.0

0.0

0.0

43.7

0.0

0.0

0.0

0.0

0.0

0.0

43.7

0.0

0.0

0.0

0.0

0.0

0.0

59.0
Elastic constants [diamond]

1

2

3

4

5

6

0.0

55.7

55.7

0.0

0.0

0.0

55.7

0.0

55.7

0.0

0.0

0.0

55.7

55.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0

4.8

0.0

0.0

0.0

0.0

0.0

0.0

4.8

0.0

0.0

0.0

0.0

0.0

0.0

4.8
Elastic constants [sc]

1

2

3

4

5

6

131.3

51.6

51.6

0.0

0.0

0.0

51.6

131.3

51.6

0.0

0.0

0.0

51.6

51.6

131.3

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 [fcc]

1

2

3

4

5

6

144.8

85.6

85.6

0.0

0.0

0.0

85.6

144.8

85.6

0.0

0.0

0.0

85.6

85.6

144.8

0.0

0.0

0.0

0.0

0.0

0.0

70.9

0.0

0.0

0.0

0.0

0.0

0.0

70.9

0.0

0.0

0.0

0.0

0.0

0.0

70.9
Elastic constants [bcc]

1

2

3

4

5

6

64.2

123.2

123.2

0.0

0.0

0.0

123.2

64.2

123.2

0.0

0.0

0.0

123.2

123.2

64.2

0.0

0.0

0.0

0.0

0.0

0.0

51.1

0.0

0.0

0.0

0.0

0.0

0.0

51.1

0.0

0.0

0.0

0.0

0.0

0.0

51.1
Elastic constants [hcp]

1

2

3

4

5

6

205.9

66.1

73.8

0.0

0.0

0.0

66.1

205.9

73.8

0.0

0.0

0.0

73.8

73.8

200.4

0.0

0.0

0.0

0.0

0.0

0.0

58.1

0.0

0.0

0.0

0.0

0.0

0.0

57.9

0.0

0.0

0.0

0.0

0.0

0.0

69.9