polymlp-00189 (Cu-2024-06-05)

Energy distribution

../../../../_images/distribution2408.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred233.png

Equation of state

../../../../_images/polymlp_eos233.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep233.png

Phonon density of states

../../../../_images/polymlp_phonon_dos233.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-3.48551

-3.48625

icsd-108682-[Pr(hP6)]

-3.48541

-3.48615

icsd-168172-[I(Immm)]

-3.48365

-3.48395

icsd-2091-[Se3S5]

-3.48364

-3.484

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

-3.48363

-3.48396

icsd-639810-[In]

-3.48363

-3.48393

icsd-189786-[Si(oS16)]

-3.48362

-3.48396

icsd-194468-[I2]

-3.48354

-3.4844

icsd-157920-[IrV]

-3.48353

-3.48382

icsd-52914-[ccp-Cu]

-3.48347

-3.48431

icsd-97742-[Sb2Te3]

-3.48341

-3.48344

icsd-248500-[O2(mS4)]

-3.48341

-3.48353

icsd-57192-[Cs(tP8)]

-3.48315

-3.48348

icsd-616526-[As]

-3.48315

-3.48251

icsd-31170-[C(P63mc)]

-3.47981

-3.47943

icsd-161381-[K(HP)]

-3.47899

-3.47857

icsd-652633-[Sm]

-3.47825

-3.47725

icsd-236858-[O8]

-3.47601

-3.47549

icsd-653381-[U]

-3.47571

-3.47519

icsd-652876-[hcp-Mg]

-3.4757

-3.47518

icsd-31692-[Pu(mP16)]

-3.47537

-3.47479

icsd-105489-[FeB]

-3.45034

-3.45155

icsd-109012-[Li(cI16)]

-3.45017

-3.4511

icsd-653719-[Bi]

-3.44844

-3.44833

icsd-648333-[Pa]

-3.44842

-3.44883

icsd-246446-[Bi(III)]

-3.44837

-3.44868

icsd-43216-[Sn(tI2)]

-3.44811

-3.44866

icsd-182587-[Nickeline-NiAs]

-3.44808

-3.44802

icsd-52412-[Sc]

-3.448

-3.44787

icsd-162256-[Ga]

-3.4478

-3.44795

icsd-653045-[Se(gamma)]

-3.44766

-3.447

icsd-656457-[Po(hR1)]

-3.44764

-3.44699

icsd-76156-[bcc-W]

-3.44743

-3.44729

icsd-15535-[O2(hR2)]

-3.4474

-3.44675

icsd-248474-[Pu(oF8)]

-3.43044

-3.42989

icsd-193439-[Graphite(2H)]

-3.42982

-3.42946

icsd-642937-[Mn(cP20)]

-3.42628

-3.42684

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

-3.41269

-3.41258

icsd-280872-[Ta(tP30)]

-3.41262

-3.4125

icsd-76041-[U(beta)]

-3.41256

-3.41244

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

-3.41182

-3.41166

icsd-56897-[SmNiSb]

-3.4073

-3.40714

icsd-187431-[CaHg2]

-3.4073

-3.40714

icsd-30606-[Se(beta)]

-3.4061

-3.4065

icsd-245956-[Ge]

-3.38825

-3.38842

icsd-52501-[Te(mP4)]

-3.38692

-3.38632

icsd-653797-[Pu(mS34)]

-3.38453

-3.38359

icsd-108326-[Cr3Si]

-3.3834

-3.38325

icsd-27249-[CO]

-3.37675

-3.37655

icsd-26482-[N2(cP8)]

-3.37655

-3.37634

icsd-165725-[Co(tP28)]

-3.36178

-3.36177

icsd-189436-[B(tP50)]

-3.35005

-3.34969

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

-3.34375

-3.34346

icsd-24892-[N2]

-3.34375

-3.34345

icsd-31829-[Graphite(3R)]

-3.34348

-3.34402

icsd-609832-[P(black)]

-3.32287

-3.32254

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

-3.31104

-3.31056

icsd-26463-[S12]

-3.31039

-3.31092

icsd-644520-[N2(epsilon)]

-3.27427

-3.27356

icsd-165132-[B28]

-3.26908

-3.26904

icsd-28540-[H2]

-3.24063

-3.24034

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

-3.2223

-3.22207

icsd-162242-[Ca(III)]

-3.22151

-3.22144

icsd-56503-[GaSb]

-3.22138

-3.22114

icsd-42679-[Sb(mP4)]

-3.21193

-3.21199

icsd-109018-[Cs(HP)]

-3.20864

-3.20861

icsd-43251-[S8(Fddd)]

-3.18826

-3.18781

icsd-236662-[Sn]

-3.16084

-3.16007

icsd-188336-[(Ca8)xCa2]

-3.11521

-3.11515

icsd-173517-[Ge(HP)]

-3.06087

-3.06186

icsd-181082-[C(P1)]

-3.02058

-3.02055

icsd-43211-[Po(alpha)]

-3.02052

-3.02045

icsd-109027-[Sr(HP)]

-3.02051

-3.02046

icsd-182732-[BN(P1)]

-3.02021

-3.01983

icsd-88815-[Graphite(oS16)]

-2.97344

-2.97266

icsd-167204-[Ge(hP8)]

-2.96228

-2.96292

icsd-185973-[C3N2]

-2.90302

-2.90341

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

-2.87089

-2.87023

icsd-88820-[Si(HP)]

-2.66133

-2.66309

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

-2.45537

-2.4569

icsd-245950-[Ge(cF136)]

-2.43518

-2.43529

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1638

2.9593

2.9593

2.7593

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

53.034

4.653

4.653

2.4496

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1638

2.9593

2.9593

2.7593

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

108.1738

2.5693

2.5693

18.9224

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

155.1065

5.3729

5.3729

5.3729

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

13.9989

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

48.0996

3.6368

3.6368

3.6368

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1391

2.8901

2.8901

2.8901

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.064

2.5681

2.5681

4.2132

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

122.6

147.3

134.3

0.0

0.0

0.0

147.3

122.6

134.3

0.0

0.0

0.0

134.3

134.3

155.5

0.0

0.0

0.0

0.0

0.0

0.0

89.4

0.0

0.0

0.0

0.0

0.0

0.0

89.4

0.0

0.0

0.0

0.0

0.0

0.0

100.5
Elastic constants [Sn]

1

2

3

4

5

6

266.4

31.4

42.9

0.0

0.0

0.0

31.4

266.4

42.9

0.0

0.0

0.0

42.9

42.9

269.2

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

235.1

34.9

134.3

0.0

0.0

0.0

34.9

235.1

134.3

0.0

0.0

0.0

134.3

134.3

155.5

0.0

0.0

0.0

0.0

0.0

0.0

89.2

0.0

0.0

0.0

0.0

0.0

0.0

89.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

223.7

106.3

85.8

9.5

0.0

0.0

106.3

223.7

85.8

0.0

0.0

0.0

85.8

85.8

240.9

0.0

0.0

0.0

9.5

0.0

0.0

41.8

0.0

0.0

0.0

0.0

0.0

0.0

41.8

9.5

0.0

0.0

0.0

0.0

9.5

59.0
Elastic constants [diamond]

1

2

3

4

5

6

29.9

54.8

54.8

0.0

0.0

0.0

54.8

29.9

54.8

0.0

0.0

0.0

54.8

54.8

29.9

0.0

0.0

0.0

0.0

0.0

0.0

33.2

0.0

0.0

0.0

0.0

0.0

0.0

33.2

0.0

0.0

0.0

0.0

0.0

0.0

33.2
Elastic constants [sc]

1

2

3

4

5

6

280.4

14.7

14.7

0.0

0.0

0.0

14.7

280.4

14.7

0.0

0.0

0.0

14.7

14.7

280.4

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

171.6

118.0

118.0

0.0

0.0

0.0

118.0

171.6

118.0

0.0

0.0

0.0

118.0

118.0

171.6

0.0

0.0

0.0

0.0

0.0

0.0

77.8

0.0

0.0

0.0

0.0

0.0

0.0

77.8

0.0

0.0

0.0

0.0

0.0

0.0

77.8
Elastic constants [bcc]

1

2

3

4

5

6

128.6

140.2

140.2

0.0

0.0

0.0

140.2

128.6

140.2

0.0

0.0

0.0

140.2

140.2

128.6

0.0

0.0

0.0

0.0

0.0

0.0

95.7

0.0

0.0

0.0

0.0

0.0

0.0

95.7

0.0

0.0

0.0

0.0

0.0

0.0

95.7
Elastic constants [hcp]

1

2

3

4

5

6

220.3

106.6

83.4

0.0

0.0

0.0

106.6

220.3

83.4

0.0

0.0

0.0

83.4

83.4

240.3

0.0

0.0

0.0

0.0

0.0

0.0

39.8

0.0

0.0

0.0

0.0

0.0

0.0

39.8

0.0

0.0

0.0

0.0

0.0

0.0

57.1