polymlp-00096 (Cu-2024-06-05)

Energy distribution

../../../../_images/distribution2406.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred231.png

Equation of state

../../../../_images/polymlp_eos231.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep231.png

Phonon density of states

../../../../_images/polymlp_phonon_dos231.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-3.4856

-3.48625

icsd-108682-[Pr(hP6)]

-3.48551

-3.48615

icsd-168172-[I(Immm)]

-3.48381

-3.48395

icsd-2091-[Se3S5]

-3.4838

-3.484

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

-3.48379

-3.48396

icsd-639810-[In]

-3.48379

-3.48393

icsd-189786-[Si(oS16)]

-3.48378

-3.48396

icsd-194468-[I2]

-3.4837

-3.4844

icsd-157920-[IrV]

-3.48369

-3.48382

icsd-52914-[ccp-Cu]

-3.48364

-3.48431

icsd-97742-[Sb2Te3]

-3.48357

-3.48344

icsd-248500-[O2(mS4)]

-3.48357

-3.48353

icsd-57192-[Cs(tP8)]

-3.48332

-3.48348

icsd-616526-[As]

-3.48332

-3.48251

icsd-31170-[C(P63mc)]

-3.47954

-3.47943

icsd-161381-[K(HP)]

-3.47871

-3.47857

icsd-652633-[Sm]

-3.47825

-3.47725

icsd-236858-[O8]

-3.47645

-3.47549

icsd-653381-[U]

-3.47615

-3.47519

icsd-652876-[hcp-Mg]

-3.47613

-3.47518

icsd-31692-[Pu(mP16)]

-3.4758

-3.47479

icsd-105489-[FeB]

-3.45039

-3.45155

icsd-109012-[Li(cI16)]

-3.44984

-3.4511

icsd-653719-[Bi]

-3.44856

-3.44833

icsd-246446-[Bi(III)]

-3.44849

-3.44868

icsd-648333-[Pa]

-3.44848

-3.44883

icsd-182587-[Nickeline-NiAs]

-3.44826

-3.44802

icsd-52412-[Sc]

-3.44815

-3.44787

icsd-43216-[Sn(tI2)]

-3.44813

-3.44866

icsd-162256-[Ga]

-3.44778

-3.44795

icsd-653045-[Se(gamma)]

-3.44753

-3.447

icsd-656457-[Po(hR1)]

-3.4475

-3.44699

icsd-76156-[bcc-W]

-3.4473

-3.44729

icsd-15535-[O2(hR2)]

-3.44727

-3.44675

icsd-193439-[Graphite(2H)]

-3.43036

-3.42946

icsd-248474-[Pu(oF8)]

-3.42949

-3.42989

icsd-642937-[Mn(cP20)]

-3.42828

-3.42684

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

-3.41336

-3.41258

icsd-280872-[Ta(tP30)]

-3.41331

-3.4125

icsd-76041-[U(beta)]

-3.41326

-3.41244

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

-3.41227

-3.41166

icsd-30606-[Se(beta)]

-3.40934

-3.4065

icsd-56897-[SmNiSb]

-3.40676

-3.40714

icsd-187431-[CaHg2]

-3.40675

-3.40714

icsd-245956-[Ge]

-3.38932

-3.38842

icsd-52501-[Te(mP4)]

-3.38763

-3.38632

icsd-653797-[Pu(mS34)]

-3.38545

-3.38359

icsd-108326-[Cr3Si]

-3.38373

-3.38325

icsd-27249-[CO]

-3.3764

-3.37655

icsd-26482-[N2(cP8)]

-3.37618

-3.37634

icsd-165725-[Co(tP28)]

-3.36311

-3.36177

icsd-189436-[B(tP50)]

-3.35062

-3.34969

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

-3.34377

-3.34346

icsd-24892-[N2]

-3.34376

-3.34345

icsd-31829-[Graphite(3R)]

-3.34349

-3.34402

icsd-609832-[P(black)]

-3.32349

-3.32254

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

-3.31115

-3.31056

icsd-26463-[S12]

-3.31098

-3.31092

icsd-644520-[N2(epsilon)]

-3.2737

-3.27356

icsd-165132-[B28]

-3.26725

-3.26904

icsd-28540-[H2]

-3.23988

-3.24034

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

-3.22232

-3.22207

icsd-162242-[Ca(III)]

-3.22155

-3.22144

icsd-56503-[GaSb]

-3.22143

-3.22114

icsd-42679-[Sb(mP4)]

-3.21167

-3.21199

icsd-109018-[Cs(HP)]

-3.20856

-3.20861

icsd-43251-[S8(Fddd)]

-3.18809

-3.18781

icsd-236662-[Sn]

-3.16144

-3.16007

icsd-188336-[(Ca8)xCa2]

-3.11555

-3.11515

icsd-173517-[Ge(HP)]

-3.05636

-3.06186

icsd-181082-[C(P1)]

-3.02041

-3.02055

icsd-43211-[Po(alpha)]

-3.02035

-3.02045

icsd-109027-[Sr(HP)]

-3.02034

-3.02046

icsd-182732-[BN(P1)]

-3.02005

-3.01983

icsd-88815-[Graphite(oS16)]

-2.97272

-2.97266

icsd-167204-[Ge(hP8)]

-2.96107

-2.96292

icsd-185973-[C3N2]

-2.90358

-2.90341

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

-2.87007

-2.87023

icsd-88820-[Si(HP)]

-2.66041

-2.66309

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

-2.45547

-2.4569

icsd-245950-[Ge(cF136)]

-2.4351

-2.43529

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1477

2.9623

2.9623

2.7517

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

52.9984

4.6484

4.6484

2.4528

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1477

2.9623

2.9623

2.7517

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

108.1921

2.5681

2.5681

18.9421

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

155.2739

5.3748

5.3748

5.3748

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

14.0061

2.4105

2.4105

2.4105

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.0579

3.6357

3.6357

3.6357

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.132

2.8898

2.8898

2.8898

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.0566

2.567

2.567

4.2155

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

122.3

150.4

132.3

0.0

0.0

0.0

150.4

122.3

132.3

0.0

0.0

0.0

132.3

132.3

154.3

0.0

0.0

0.0

0.0

0.0

0.0

88.1

0.0

0.0

0.0

0.0

0.0

0.0

88.1

0.0

0.0

0.0

0.0

0.0

0.0

103.2
Elastic constants [Sn]

1

2

3

4

5

6

254.6

17.7

35.0

0.0

0.0

0.0

17.7

254.6

35.0

0.0

0.0

0.0

35.0

35.0

245.1

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

239.4

33.2

132.3

0.0

0.0

0.0

33.2

239.4

132.3

0.0

0.0

0.0

132.3

132.3

154.3

0.0

0.0

0.0

0.0

0.0

0.0

88.0

0.0

0.0

0.0

0.0

0.0

0.0

88.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

225.4

105.8

86.4

7.6

0.0

0.0

105.8

225.4

86.4

0.0

0.0

0.0

86.4

86.4

246.9

0.0

0.0

0.0

7.6

0.0

0.0

42.8

0.0

0.0

0.0

0.0

0.0

0.0

42.8

7.6

0.0

0.0

0.0

0.0

7.6

59.8
Elastic constants [diamond]

1

2

3

4

5

6

35.4

51.1

51.1

0.0

0.0

0.0

51.1

35.4

51.1

0.0

0.0

0.0

51.1

51.1

35.4

0.0

0.0

0.0

0.0

0.0

0.0

32.7

0.0

0.0

0.0

0.0

0.0

0.0

32.7

0.0

0.0

0.0

0.0

0.0

0.0

32.7
Elastic constants [sc]

1

2

3

4

5

6

258.2

14.3

14.3

0.0

0.0

0.0

14.3

258.2

14.3

0.0

0.0

0.0

14.3

14.3

258.2

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 [fcc]

1

2

3

4

5

6

174.4

119.8

119.8

0.0

0.0

0.0

119.8

174.4

119.8

0.0

0.0

0.0

119.8

119.8

174.4

0.0

0.0

0.0

0.0

0.0

0.0

78.3

0.0

0.0

0.0

0.0

0.0

0.0

78.3

0.0

0.0

0.0

0.0

0.0

0.0

78.3
Elastic constants [bcc]

1

2

3

4

5

6

126.6

139.9

139.9

0.0

0.0

0.0

139.9

126.6

139.9

0.0

0.0

0.0

139.9

139.9

126.6

0.0

0.0

0.0

0.0

0.0

0.0

94.9

0.0

0.0

0.0

0.0

0.0

0.0

94.9

0.0

0.0

0.0

0.0

0.0

0.0

94.9
Elastic constants [hcp]

1

2

3

4

5

6

224.0

106.4

84.6

0.0

0.0

0.0

106.4

224.0

84.6

0.0

0.0

0.0

84.6

84.6

245.7

0.0

0.0

0.0

0.0

0.0

0.0

41.4

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

58.8