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

Energy distribution

../../../../_images/distribution2456.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred281.png

Equation of state

../../../../_images/polymlp_eos281.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep281.png

Phonon density of states

../../../../_images/polymlp_phonon_dos281.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-6.48549

-6.48639

icsd-31692-[Pu(mP16)]

-6.48549

-6.48644

icsd-653381-[U]

-6.48548

-6.48639

icsd-236858-[O8]

-6.48547

-6.48644

icsd-652633-[Sm]

-6.45139

-6.45421

icsd-56897-[SmNiSb]

-6.4448

-6.44527

icsd-187431-[CaHg2]

-6.44479

-6.44529

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

-6.44227

-6.44168

icsd-31170-[C(P63mc)]

-6.43912

-6.4396

icsd-193439-[Graphite(2H)]

-6.43911

-6.43963

icsd-52916-[La]

-6.43306

-6.43309

icsd-161381-[K(HP)]

-6.43305

-6.43309

icsd-182587-[Nickeline-NiAs]

-6.43296

-6.433

icsd-30606-[Se(beta)]

-6.42924

-6.42373

icsd-52914-[ccp-Cu]

-6.41261

-6.41246

icsd-104296-[Hg(LT)]

-6.41261

-6.41214

icsd-168172-[I(Immm)]

-6.41261

-6.41228

icsd-15535-[O2(hR2)]

-6.4126

-6.41254

icsd-639810-[In]

-6.4126

-6.41228

icsd-248500-[O2(mS4)]

-6.4126

-6.41245

icsd-189786-[Si(oS16)]

-6.41259

-6.41226

icsd-108682-[Pr(hP6)]

-6.41236

-6.4119

icsd-157920-[IrV]

-6.3862

-6.38438

icsd-57192-[Cs(tP8)]

-6.38443

-6.38729

icsd-109012-[Li(cI16)]

-6.38345

-6.38531

icsd-245956-[Ge]

-6.37693

-6.37758

icsd-26482-[N2(cP8)]

-6.34245

-6.34359

icsd-27249-[CO]

-6.34242

-6.3436

icsd-246446-[Bi(III)]

-6.3401

-6.33998

icsd-52412-[Sc]

-6.3401

-6.34031

icsd-43216-[Sn(tI2)]

-6.34009

-6.33997

icsd-648333-[Pa]

-6.34009

-6.33999

icsd-105489-[FeB]

-6.34007

-6.34011

icsd-642937-[Mn(cP20)]

-6.33972

-6.34654

icsd-24892-[N2]

-6.3351

-6.33659

icsd-653797-[Pu(mS34)]

-6.33133

-6.33601

icsd-248474-[Pu(oF8)]

-6.32604

-6.32432

icsd-97742-[Sb2Te3]

-6.30617

-6.30482

icsd-76156-[bcc-W]

-6.30598

-6.30505

icsd-656457-[Po(hR1)]

-6.30597

-6.30483

icsd-31829-[Graphite(3R)]

-6.30597

-6.3048

icsd-644520-[N2(epsilon)]

-6.30594

-6.3048

icsd-194468-[I2]

-6.30587

-6.30482

icsd-76041-[U(beta)]

-6.30275

-6.30989

icsd-43539-[Ga(Cmcm)]

-6.28624

-6.28892

icsd-280872-[Ta(tP30)]

-6.28002

-6.27855

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

-6.27974

-6.27854

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

-6.2636

-6.26471

icsd-52501-[Te(mP4)]

-6.2565

-6.25654

icsd-108326-[Cr3Si]

-6.24459

-6.24374

icsd-189436-[B(tP50)]

-6.23945

-6.25914

icsd-609832-[P(black)]

-6.23445

-6.23271

icsd-173517-[Ge(HP)]

-6.20903

-6.18739

icsd-2091-[Se3S5]

-6.18623

-6.19336

icsd-165725-[Co(tP28)]

-6.16113

-6.16613

icsd-43251-[S8(Fddd)]

-6.14515

-6.14621

icsd-37090-[S6]

-6.08603

-6.08237

icsd-26463-[S12]

-6.07912

-6.08611

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

-6.06141

-6.05935

icsd-42679-[Sb(mP4)]

-6.02237

-6.02717

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

-6.01772

-6.01797

icsd-162242-[Ca(III)]

-6.01771

-6.01772

icsd-189460-[MnP]

-6.01628

-6.01539

icsd-165132-[B28]

-6.01574

-6.02314

icsd-109018-[Cs(HP)]

-6.00808

-6.00794

icsd-162256-[Ga]

-5.89196

-5.89288

icsd-653719-[Bi]

-5.8905

-5.89524

icsd-56503-[GaSb]

-5.83337

-5.83357

icsd-236662-[Sn]

-5.83336

-5.83352

icsd-188336-[(Ca8)xCa2]

-5.76579

-5.76562

icsd-616526-[As]

-5.40639

-5.40617

icsd-109027-[Sr(HP)]

-5.40638

-5.40802

icsd-181082-[C(P1)]

-5.40638

-5.40802

icsd-43211-[Po(alpha)]

-5.40638

-5.40802

icsd-28540-[H2]

-5.40638

-5.40648

icsd-182732-[BN(P1)]

-5.40638

-5.40634

icsd-653045-[Se(gamma)]

-5.40637

-5.4062

icsd-88815-[Graphite(oS16)]

-5.31983

-5.31998

icsd-62747-[B(hR12)]

-4.99174

-4.99031

icsd-245950-[Ge(cF136)]

-4.78014

-4.77571

icsd-88820-[Si(HP)]

-4.68281

-4.67916

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

-3.85197

-3.85415

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

-3.85143

-3.85214

icsd-167204-[Ge(hP8)]

-3.82336

-3.82735

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

-3.79652

-3.79648

icsd-185973-[C3N2]

-3.56219

-3.55576

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.1293

3.7298

3.7298

3.1721

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.4755

5.5216

5.5216

3.0004

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

22.982

2.9763

2.9763

2.9957

90.0

90.0

120.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

200.9992

3.188

3.188

22.836

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

89.5109

3.1887

3.1887

10.1654

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

269.5446

6.4597

6.4597

6.4597

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.2905

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

89.0811

4.4661

4.4661

4.4661

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.0216

3.5309

3.5309

3.5309

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

44.5002

3.1941

3.1941

5.0365

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

124.8

141.7

83.2

0.0

0.0

0.0

141.7

124.8

83.2

0.0

0.0

0.0

83.2

83.2

176.7

0.0

0.0

0.0

0.0

0.0

0.0

66.0

0.0

0.0

0.0

0.0

0.0

0.0

66.0

0.0

0.0

0.0

0.0

0.0

0.0

67.6
Elastic constants [Sn]

1

2

3

4

5

6

167.5

47.6

58.7

0.0

0.0

0.0

47.6

167.5

58.7

0.0

0.0

0.0

58.7

58.7

189.7

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

270.3

7.4

59.4

0.0

0.0

0.0

7.4

136.4

7.4

0.0

0.0

0.0

59.4

7.4

270.3

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

104.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

205.2

75.9

71.5

3.9

0.0

0.0

75.9

205.2

71.5

0.0

0.0

0.0

71.5

71.5

216.4

0.0

0.0

0.0

3.9

0.0

0.0

49.2

0.0

0.0

0.0

0.0

0.0

0.0

49.1

4.0

0.0

0.0

0.0

0.0

4.0

64.3
Elastic constants [La]

1

2

3

4

5

6

186.5

71.2

60.0

0.0

0.0

0.0

71.2

186.5

60.0

0.0

0.0

0.0

60.0

60.0

195.0

0.0

0.0

0.0

0.0

0.0

0.0

41.8

0.0

0.0

0.0

0.0

0.0

0.0

41.7

0.0

0.0

0.0

0.0

0.0

0.0

57.3
Elastic constants [diamond]

1

2

3

4

5

6

0.0

53.7

53.7

0.0

0.0

0.0

53.7

0.0

53.7

0.0

0.0

0.0

53.7

53.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0

2.3

0.0

0.0

0.0

0.0

0.0

0.0

2.3

0.0

0.0

0.0

0.0

0.0

0.0

2.3
Elastic constants [sc]

1

2

3

4

5

6

128.7

49.7

49.7

0.0

0.0

0.0

49.7

128.7

49.7

0.0

0.0

0.0

49.7

49.7

128.7

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

154.3

86.5

86.5

0.0

0.0

0.0

86.5

154.3

86.5

0.0

0.0

0.0

86.5

86.5

154.3

0.0

0.0

0.0

0.0

0.0

0.0

70.3

0.0

0.0

0.0

0.0

0.0

0.0

70.3

0.0

0.0

0.0

0.0

0.0

0.0

70.3
Elastic constants [bcc]

1

2

3

4

5

6

76.4

131.7

131.7

0.0

0.0

0.0

131.7

76.4

131.7

0.0

0.0

0.0

131.7

131.7

76.4

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

53.8

0.0

0.0

0.0

0.0

0.0

0.0

53.8
Elastic constants [hcp]

1

2

3

4

5

6

220.2

71.2

77.2

0.0

0.0

0.0

71.2

220.2

77.2

0.0

0.0

0.0

77.2

77.2

229.3

0.0

0.0

0.0

0.0

0.0

0.0

59.5

0.0

0.0

0.0

0.0

0.0

0.0

59.2

0.0

0.0

0.0

0.0

0.0

0.0

74.1