polymlp-00192 (Cu-2024-06-05)

Energy distribution

../../../../_images/distribution2410.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred235.png

Equation of state

../../../../_images/polymlp_eos235.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep235.png

Phonon density of states

../../../../_images/polymlp_phonon_dos235.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-3.48555

-3.48625

icsd-108682-[Pr(hP6)]

-3.48545

-3.48615

icsd-168172-[I(Immm)]

-3.48372

-3.48395

icsd-2091-[Se3S5]

-3.48371

-3.484

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

-3.4837

-3.48396

icsd-639810-[In]

-3.4837

-3.48393

icsd-189786-[Si(oS16)]

-3.48369

-3.48396

icsd-194468-[I2]

-3.48361

-3.4844

icsd-157920-[IrV]

-3.4836

-3.48382

icsd-52914-[ccp-Cu]

-3.48354

-3.48431

icsd-97742-[Sb2Te3]

-3.48348

-3.48344

icsd-248500-[O2(mS4)]

-3.48348

-3.48353

icsd-57192-[Cs(tP8)]

-3.48322

-3.48348

icsd-616526-[As]

-3.48322

-3.48251

icsd-31170-[C(P63mc)]

-3.47971

-3.47943

icsd-161381-[K(HP)]

-3.47888

-3.47857

icsd-652633-[Sm]

-3.47812

-3.47725

icsd-236858-[O8]

-3.47594

-3.47549

icsd-653381-[U]

-3.47564

-3.47519

icsd-652876-[hcp-Mg]

-3.47563

-3.47518

icsd-31692-[Pu(mP16)]

-3.4753

-3.47479

icsd-105489-[FeB]

-3.45036

-3.45155

icsd-109012-[Li(cI16)]

-3.45009

-3.4511

icsd-653719-[Bi]

-3.44848

-3.44833

icsd-648333-[Pa]

-3.44845

-3.44883

icsd-246446-[Bi(III)]

-3.44841

-3.44868

icsd-182587-[Nickeline-NiAs]

-3.44813

-3.44802

icsd-43216-[Sn(tI2)]

-3.44813

-3.44866

icsd-52412-[Sc]

-3.44805

-3.44787

icsd-162256-[Ga]

-3.4478

-3.44795

icsd-653045-[Se(gamma)]

-3.44759

-3.447

icsd-656457-[Po(hR1)]

-3.44757

-3.44699

icsd-76156-[bcc-W]

-3.44736

-3.44729

icsd-15535-[O2(hR2)]

-3.44733

-3.44675

icsd-248474-[Pu(oF8)]

-3.43036

-3.42989

icsd-193439-[Graphite(2H)]

-3.42986

-3.42946

icsd-642937-[Mn(cP20)]

-3.42576

-3.42684

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

-3.41247

-3.41258

icsd-280872-[Ta(tP30)]

-3.4124

-3.4125

icsd-76041-[U(beta)]

-3.41231

-3.41244

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

-3.41184

-3.41166

icsd-56897-[SmNiSb]

-3.40727

-3.40714

icsd-187431-[CaHg2]

-3.40727

-3.40714

icsd-30606-[Se(beta)]

-3.40632

-3.4065

icsd-245956-[Ge]

-3.38836

-3.38842

icsd-52501-[Te(mP4)]

-3.38638

-3.38632

icsd-653797-[Pu(mS34)]

-3.3836

-3.38359

icsd-108326-[Cr3Si]

-3.38342

-3.38325

icsd-27249-[CO]

-3.37663

-3.37655

icsd-26482-[N2(cP8)]

-3.37642

-3.37634

icsd-165725-[Co(tP28)]

-3.36167

-3.36177

icsd-189436-[B(tP50)]

-3.34983

-3.34969

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

-3.34368

-3.34346

icsd-24892-[N2]

-3.34368

-3.34345

icsd-31829-[Graphite(3R)]

-3.34332

-3.34402

icsd-609832-[P(black)]

-3.32286

-3.32254

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

-3.31098

-3.31056

icsd-26463-[S12]

-3.31051

-3.31092

icsd-644520-[N2(epsilon)]

-3.27397

-3.27356

icsd-165132-[B28]

-3.26921

-3.26904

icsd-28540-[H2]

-3.24041

-3.24034

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

-3.22225

-3.22207

icsd-162242-[Ca(III)]

-3.22145

-3.22144

icsd-56503-[GaSb]

-3.22132

-3.22114

icsd-42679-[Sb(mP4)]

-3.21186

-3.21199

icsd-109018-[Cs(HP)]

-3.20863

-3.20861

icsd-43251-[S8(Fddd)]

-3.18822

-3.18781

icsd-236662-[Sn]

-3.16098

-3.16007

icsd-188336-[(Ca8)xCa2]

-3.11521

-3.11515

icsd-173517-[Ge(HP)]

-3.06137

-3.06186

icsd-181082-[C(P1)]

-3.02055

-3.02055

icsd-43211-[Po(alpha)]

-3.02049

-3.02045

icsd-109027-[Sr(HP)]

-3.02048

-3.02046

icsd-182732-[BN(P1)]

-3.02018

-3.01983

icsd-88815-[Graphite(oS16)]

-2.97336

-2.97266

icsd-167204-[Ge(hP8)]

-2.96209

-2.96292

icsd-185973-[C3N2]

-2.90308

-2.90341

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

-2.87086

-2.87023

icsd-88820-[Si(HP)]

-2.66227

-2.66309

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

-2.45526

-2.4569

icsd-245950-[Ge(cF136)]

-2.43529

-2.43529

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.165

2.9597

2.9597

2.7586

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

53.0194

4.6523

4.6523

2.4496

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1651

2.9597

2.9597

2.7586

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

108.2593

2.5693

2.5693

18.9369

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

154.8913

5.3704

5.3704

5.3704

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

13.9999

2.4101

2.4101

2.4101

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.0736

3.6361

3.6361

3.6361

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1429

2.8902

2.8902

2.8902

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.0682

2.5684

2.5684

4.213

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

118.7

148.1

131.4

0.0

0.0

0.0

148.1

118.7

131.4

0.0

0.0

0.0

131.4

131.4

153.5

0.0

0.0

0.0

0.0

0.0

0.0

87.8

0.0

0.0

0.0

0.0

0.0

0.0

87.8

0.0

0.0

0.0

0.0

0.0

0.0

102.6
Elastic constants [Sn]

1

2

3

4

5

6

269.4

25.8

44.4

0.0

0.0

0.0

25.8

269.4

44.4

0.0

0.0

0.0

44.4

44.4

265.5

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 [Bi]

1

2

3

4

5

6

236.0

30.8

131.4

0.0

0.0

0.0

30.8

236.0

131.4

0.0

0.0

0.0

131.4

131.4

153.5

0.0

0.0

0.0

0.0

0.0

0.0

87.5

0.0

0.0

0.0

0.0

0.0

0.0

87.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

223.4

106.8

84.7

8.2

0.0

0.0

106.8

223.4

84.7

0.0

0.0

0.0

84.7

84.7

240.0

0.0

0.0

0.0

8.2

0.0

0.0

41.4

0.0

0.0

0.0

0.0

0.0

0.0

41.5

8.2

0.0

0.0

0.0

0.0

8.2

58.4
Elastic constants [diamond]

1

2

3

4

5

6

37.6

56.2

56.2

0.0

0.0

0.0

56.2

37.6

56.2

0.0

0.0

0.0

56.2

56.2

37.6

0.0

0.0

0.0

0.0

0.0

0.0

31.4

0.0

0.0

0.0

0.0

0.0

0.0

31.4

0.0

0.0

0.0

0.0

0.0

0.0

31.4
Elastic constants [sc]

1

2

3

4

5

6

279.5

15.0

15.0

0.0

0.0

0.0

15.0

279.5

15.0

0.0

0.0

0.0

15.0

15.0

279.5

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

171.0

121.0

121.0

0.0

0.0

0.0

121.0

171.0

121.0

0.0

0.0

0.0

121.0

121.0

171.0

0.0

0.0

0.0

0.0

0.0

0.0

79.3

0.0

0.0

0.0

0.0

0.0

0.0

79.3

0.0

0.0

0.0

0.0

0.0

0.0

79.3
Elastic constants [bcc]

1

2

3

4

5

6

125.1

138.7

138.7

0.0

0.0

0.0

138.7

125.1

138.7

0.0

0.0

0.0

138.7

138.7

125.1

0.0

0.0

0.0

0.0

0.0

0.0

95.3

0.0

0.0

0.0

0.0

0.0

0.0

95.3

0.0

0.0

0.0

0.0

0.0

0.0

95.3
Elastic constants [hcp]

1

2

3

4

5

6

218.0

106.5

82.0

0.0

0.0

0.0

106.5

218.0

82.0

0.0

0.0

0.0

82.0

82.0

240.3

0.0

0.0

0.0

0.0

0.0

0.0

40.5

0.0

0.0

0.0

0.0

0.0

0.0

40.6

0.0

0.0

0.0

0.0

0.0

0.0

56.0