polymlp-00064 (Cu-2024-06-05)

Energy distribution

../../../../_images/distribution2402.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred227.png

Equation of state

../../../../_images/polymlp_eos227.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep227.png

Phonon density of states

../../../../_images/polymlp_phonon_dos227.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-3.48558

-3.48625

icsd-108682-[Pr(hP6)]

-3.48548

-3.48615

icsd-168172-[I(Immm)]

-3.48377

-3.48395

icsd-2091-[Se3S5]

-3.48375

-3.484

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

-3.48374

-3.48396

icsd-639810-[In]

-3.48374

-3.48393

icsd-189786-[Si(oS16)]

-3.48373

-3.48396

icsd-194468-[I2]

-3.48365

-3.4844

icsd-157920-[IrV]

-3.48364

-3.48382

icsd-52914-[ccp-Cu]

-3.48359

-3.48431

icsd-97742-[Sb2Te3]

-3.48352

-3.48344

icsd-248500-[O2(mS4)]

-3.48352

-3.48353

icsd-57192-[Cs(tP8)]

-3.48327

-3.48348

icsd-616526-[As]

-3.48327

-3.48251

icsd-31170-[C(P63mc)]

-3.47942

-3.47943

icsd-161381-[K(HP)]

-3.47858

-3.47857

icsd-652633-[Sm]

-3.47801

-3.47725

icsd-236858-[O8]

-3.47666

-3.47549

icsd-653381-[U]

-3.47636

-3.47519

icsd-652876-[hcp-Mg]

-3.47635

-3.47518

icsd-31692-[Pu(mP16)]

-3.47602

-3.47479

icsd-105489-[FeB]

-3.45038

-3.45155

icsd-109012-[Li(cI16)]

-3.44984

-3.4511

icsd-653719-[Bi]

-3.44859

-3.44833

icsd-246446-[Bi(III)]

-3.44853

-3.44868

icsd-648333-[Pa]

-3.4485

-3.44883

icsd-182587-[Nickeline-NiAs]

-3.44833

-3.44802

icsd-52412-[Sc]

-3.44821

-3.44787

icsd-43216-[Sn(tI2)]

-3.44813

-3.44866

icsd-162256-[Ga]

-3.44777

-3.44795

icsd-653045-[Se(gamma)]

-3.4475

-3.447

icsd-656457-[Po(hR1)]

-3.44748

-3.44699

icsd-76156-[bcc-W]

-3.44727

-3.44729

icsd-15535-[O2(hR2)]

-3.44724

-3.44675

icsd-248474-[Pu(oF8)]

-3.42973

-3.42989

icsd-193439-[Graphite(2H)]

-3.42966

-3.42946

icsd-642937-[Mn(cP20)]

-3.42904

-3.42684

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

-3.4139

-3.41258

icsd-280872-[Ta(tP30)]

-3.41385

-3.4125

icsd-76041-[U(beta)]

-3.41383

-3.41244

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

-3.41227

-3.41166

icsd-30606-[Se(beta)]

-3.40838

-3.4065

icsd-56897-[SmNiSb]

-3.40652

-3.40714

icsd-187431-[CaHg2]

-3.40651

-3.40714

icsd-245956-[Ge]

-3.38873

-3.38842

icsd-52501-[Te(mP4)]

-3.38781

-3.38632

icsd-653797-[Pu(mS34)]

-3.38582

-3.38359

icsd-108326-[Cr3Si]

-3.38435

-3.38325

icsd-27249-[CO]

-3.37658

-3.37655

icsd-26482-[N2(cP8)]

-3.37637

-3.37634

icsd-165725-[Co(tP28)]

-3.3637

-3.36177

icsd-189436-[B(tP50)]

-3.35129

-3.34969

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

-3.34382

-3.34346

icsd-24892-[N2]

-3.34381

-3.34345

icsd-31829-[Graphite(3R)]

-3.34365

-3.34402

icsd-609832-[P(black)]

-3.32358

-3.32254

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

-3.3113

-3.31056

icsd-26463-[S12]

-3.31088

-3.31092

icsd-644520-[N2(epsilon)]

-3.27395

-3.27356

icsd-165132-[B28]

-3.26667

-3.26904

icsd-28540-[H2]

-3.24017

-3.24034

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

-3.22227

-3.22207

icsd-162242-[Ca(III)]

-3.22153

-3.22144

icsd-56503-[GaSb]

-3.22141

-3.22114

icsd-42679-[Sb(mP4)]

-3.21141

-3.21199

icsd-109018-[Cs(HP)]

-3.20885

-3.20861

icsd-43251-[S8(Fddd)]

-3.18803

-3.18781

icsd-236662-[Sn]

-3.16281

-3.16007

icsd-188336-[(Ca8)xCa2]

-3.1155

-3.11515

icsd-173517-[Ge(HP)]

-3.05486

-3.06186

icsd-181082-[C(P1)]

-3.02022

-3.02055

icsd-43211-[Po(alpha)]

-3.02016

-3.02045

icsd-109027-[Sr(HP)]

-3.02015

-3.02046

icsd-182732-[BN(P1)]

-3.01984

-3.01983

icsd-88815-[Graphite(oS16)]

-2.97223

-2.97266

icsd-167204-[Ge(hP8)]

-2.96138

-2.96292

icsd-185973-[C3N2]

-2.90362

-2.90341

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

-2.86996

-2.87023

icsd-88820-[Si(HP)]

-2.66078

-2.66309

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

-2.45541

-2.4569

icsd-245950-[Ge(cF136)]

-2.43509

-2.43529

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1329

2.9597

2.9597

2.755

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

52.8528

4.646

4.646

2.4486

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1329

2.9597

2.9597

2.755

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

108.2143

2.5681

2.5681

18.9461

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

155.3785

5.3761

5.3761

5.3761

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

14.0143

2.411

2.411

2.411

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.0627

3.6358

3.6358

3.6358

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1341

2.8899

2.8899

2.8899

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.0583

2.5668

2.5668

4.2165

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

129.5

153.7

134.4

0.0

0.0

0.0

153.7

129.5

134.4

0.0

0.0

0.0

134.4

134.4

151.2

0.0

0.0

0.0

0.0

0.0

0.0

87.7

0.0

0.0

0.0

0.0

0.0

0.0

87.7

0.0

0.0

0.0

0.0

0.0

0.0

103.7
Elastic constants [Sn]

1

2

3

4

5

6

255.0

18.8

38.5

0.0

0.0

0.0

18.8

255.0

38.5

0.0

0.0

0.0

38.5

38.5

258.3

0.0

0.0

0.0

0.0

0.0

0.0

0.3

0.0

0.0

0.0

0.0

0.0

0.0

0.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

245.2

38.1

134.4

0.0

0.0

0.0

38.1

245.2

134.4

0.0

0.0

0.0

134.4

134.4

151.2

0.0

0.0

0.0

0.0

0.0

0.0

87.7

0.0

0.0

0.0

0.0

0.0

0.0

87.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

222.7

104.2

86.9

7.7

0.0

0.0

104.2

222.7

86.9

0.0

0.0

0.0

86.9

86.9

246.3

0.0

0.0

0.0

7.7

0.0

0.0

41.8

0.0

0.0

0.0

0.0

0.0

0.0

41.8

7.7

0.0

0.0

0.0

0.0

7.7

59.2
Elastic constants [diamond]

1

2

3

4

5

6

37.3

51.0

51.0

0.0

0.0

0.0

51.0

37.3

51.0

0.0

0.0

0.0

51.0

51.0

37.3

0.0

0.0

0.0

0.0

0.0

0.0

32.0

0.0

0.0

0.0

0.0

0.0

0.0

32.0

0.0

0.0

0.0

0.0

0.0

0.0

32.0
Elastic constants [sc]

1

2

3

4

5

6

261.4

19.5

19.5

0.0

0.0

0.0

19.5

261.4

19.5

0.0

0.0

0.0

19.5

19.5

261.4

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

175.4

120.0

120.0

0.0

0.0

0.0

120.0

175.4

120.0

0.0

0.0

0.0

120.0

120.0

175.4

0.0

0.0

0.0

0.0

0.0

0.0

77.3

0.0

0.0

0.0

0.0

0.0

0.0

77.3

0.0

0.0

0.0

0.0

0.0

0.0

77.3
Elastic constants [bcc]

1

2

3

4

5

6

131.1

143.0

143.0

0.0

0.0

0.0

143.0

131.1

143.0

0.0

0.0

0.0

143.0

143.0

131.1

0.0

0.0

0.0

0.0

0.0

0.0

94.7

0.0

0.0

0.0

0.0

0.0

0.0

94.7

0.0

0.0

0.0

0.0

0.0

0.0

94.7
Elastic constants [hcp]

1

2

3

4

5

6

222.1

104.3

85.9

0.0

0.0

0.0

104.3

222.1

85.9

0.0

0.0

0.0

85.9

85.9

249.1

0.0

0.0

0.0

0.0

0.0

0.0

41.5

0.0

0.0

0.0

0.0

0.0

0.0

41.5

0.0

0.0

0.0

0.0

0.0

0.0

58.9