polymlp-00073 (Cu-2024-06-05)

Energy distribution

../../../../_images/distribution2405.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred230.png

Equation of state

../../../../_images/polymlp_eos230.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep230.png

Phonon density of states

../../../../_images/polymlp_phonon_dos230.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-3.48554

-3.48625

icsd-108682-[Pr(hP6)]

-3.48545

-3.48615

icsd-168172-[I(Immm)]

-3.48371

-3.48395

icsd-2091-[Se3S5]

-3.48369

-3.484

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

-3.48368

-3.48396

icsd-639810-[In]

-3.48368

-3.48393

icsd-189786-[Si(oS16)]

-3.48367

-3.48396

icsd-194468-[I2]

-3.48359

-3.4844

icsd-157920-[IrV]

-3.48358

-3.48382

icsd-52914-[ccp-Cu]

-3.48353

-3.48431

icsd-97742-[Sb2Te3]

-3.48346

-3.48344

icsd-248500-[O2(mS4)]

-3.48346

-3.48353

icsd-57192-[Cs(tP8)]

-3.4832

-3.48348

icsd-616526-[As]

-3.4832

-3.48251

icsd-31170-[C(P63mc)]

-3.47959

-3.47943

icsd-161381-[K(HP)]

-3.47873

-3.47857

icsd-652633-[Sm]

-3.47812

-3.47725

icsd-236858-[O8]

-3.47607

-3.47549

icsd-653381-[U]

-3.47577

-3.47519

icsd-652876-[hcp-Mg]

-3.47575

-3.47518

icsd-31692-[Pu(mP16)]

-3.47541

-3.47479

icsd-105489-[FeB]

-3.45037

-3.45155

icsd-109012-[Li(cI16)]

-3.44992

-3.4511

icsd-653719-[Bi]

-3.44846

-3.44833

icsd-246446-[Bi(III)]

-3.4484

-3.44868

icsd-648333-[Pa]

-3.44839

-3.44883

icsd-182587-[Nickeline-NiAs]

-3.44817

-3.44802

icsd-52412-[Sc]

-3.44806

-3.44787

icsd-43216-[Sn(tI2)]

-3.44804

-3.44866

icsd-162256-[Ga]

-3.44769

-3.44795

icsd-653045-[Se(gamma)]

-3.44746

-3.447

icsd-656457-[Po(hR1)]

-3.44744

-3.44699

icsd-76156-[bcc-W]

-3.44722

-3.44729

icsd-15535-[O2(hR2)]

-3.44719

-3.44675

icsd-248474-[Pu(oF8)]

-3.43035

-3.42989

icsd-193439-[Graphite(2H)]

-3.42961

-3.42946

icsd-642937-[Mn(cP20)]

-3.42598

-3.42684

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

-3.41265

-3.41258

icsd-280872-[Ta(tP30)]

-3.41258

-3.4125

icsd-76041-[U(beta)]

-3.41252

-3.41244

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

-3.41182

-3.41166

icsd-30606-[Se(beta)]

-3.4086

-3.4065

icsd-56897-[SmNiSb]

-3.40724

-3.40714

icsd-187431-[CaHg2]

-3.40724

-3.40714

icsd-245956-[Ge]

-3.38886

-3.38842

icsd-52501-[Te(mP4)]

-3.38724

-3.38632

icsd-653797-[Pu(mS34)]

-3.38513

-3.38359

icsd-108326-[Cr3Si]

-3.38345

-3.38325

icsd-27249-[CO]

-3.37682

-3.37655

icsd-26482-[N2(cP8)]

-3.37661

-3.37634

icsd-165725-[Co(tP28)]

-3.36175

-3.36177

icsd-189436-[B(tP50)]

-3.35008

-3.34969

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

-3.34356

-3.34346

icsd-24892-[N2]

-3.34356

-3.34345

icsd-31829-[Graphite(3R)]

-3.34323

-3.34402

icsd-609832-[P(black)]

-3.32291

-3.32254

icsd-26463-[S12]

-3.31099

-3.31092

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

-3.31086

-3.31056

icsd-644520-[N2(epsilon)]

-3.27404

-3.27356

icsd-165132-[B28]

-3.26823

-3.26904

icsd-28540-[H2]

-3.24043

-3.24034

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

-3.22223

-3.22207

icsd-162242-[Ca(III)]

-3.22141

-3.22144

icsd-56503-[GaSb]

-3.22128

-3.22114

icsd-42679-[Sb(mP4)]

-3.21164

-3.21199

icsd-109018-[Cs(HP)]

-3.20859

-3.20861

icsd-43251-[S8(Fddd)]

-3.18836

-3.18781

icsd-236662-[Sn]

-3.16088

-3.16007

icsd-188336-[(Ca8)xCa2]

-3.11532

-3.11515

icsd-173517-[Ge(HP)]

-3.05782

-3.06186

icsd-181082-[C(P1)]

-3.02056

-3.02055

icsd-43211-[Po(alpha)]

-3.02051

-3.02045

icsd-109027-[Sr(HP)]

-3.0205

-3.02046

icsd-182732-[BN(P1)]

-3.02021

-3.01983

icsd-88815-[Graphite(oS16)]

-2.97229

-2.97266

icsd-167204-[Ge(hP8)]

-2.9611

-2.96292

icsd-185973-[C3N2]

-2.90326

-2.90341

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

-2.87061

-2.87023

icsd-88820-[Si(HP)]

-2.66102

-2.66309

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

-2.45539

-2.4569

icsd-245950-[Ge(cF136)]

-2.43514

-2.43529

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1593

2.9605

2.9605

2.7565

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

53.0395

4.6515

4.6515

2.4514

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1593

2.9605

2.9605

2.7565

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

108.2449

2.5677

2.5677

18.9584

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

154.7446

5.3687

5.3687

5.3687

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

14.0051

2.4104

2.4104

2.4104

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

48.0706

3.636

3.636

3.636

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.156

2.8907

2.8907

2.8907

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.0698

2.5662

2.5662

4.2203

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

125.0

151.2

132.8

0.0

0.0

0.0

151.2

125.0

132.8

0.0

0.0

0.0

132.8

132.8

149.6

0.0

0.0

0.0

0.0

0.0

0.0

86.8

0.0

0.0

0.0

0.0

0.0

0.0

86.8

0.0

0.0

0.0

0.0

0.0

0.0

102.4
Elastic constants [Sn]

1

2

3

4

5

6

264.0

29.6

39.7

0.0

0.0

0.0

29.6

264.0

39.7

0.0

0.0

0.0

39.7

39.7

263.0

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

0.0
Elastic constants [Bi]

1

2

3

4

5

6

240.5

35.7

132.8

0.0

0.0

0.0

35.7

240.5

132.8

0.0

0.0

0.0

132.8

132.8

149.6

0.0

0.0

0.0

0.0

0.0

0.0

86.7

0.0

0.0

0.0

0.0

0.0

0.0

86.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

223.6

107.1

87.6

7.2

0.0

0.0

107.1

223.6

87.6

0.0

0.0

0.0

87.6

87.6

242.0

0.0

0.0

0.0

7.2

0.0

0.0

41.1

0.0

0.0

0.0

0.0

0.0

0.0

41.1

7.2

0.0

0.0

0.0

0.0

7.2

58.3
Elastic constants [diamond]

1

2

3

4

5

6

38.6

58.0

58.0

0.0

0.0

0.0

58.0

38.6

58.0

0.0

0.0

0.0

58.0

58.0

38.6

0.0

0.0

0.0

0.0

0.0

0.0

33.3

0.0

0.0

0.0

0.0

0.0

0.0

33.3

0.0

0.0

0.0

0.0

0.0

0.0

33.3
Elastic constants [sc]

1

2

3

4

5

6

266.5

10.1

10.1

0.0

0.0

0.0

10.1

266.5

10.1

0.0

0.0

0.0

10.1

10.1

266.5

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

176.4

120.2

120.2

0.0

0.0

0.0

120.2

176.4

120.2

0.0

0.0

0.0

120.2

120.2

176.4

0.0

0.0

0.0

0.0

0.0

0.0

75.6

0.0

0.0

0.0

0.0

0.0

0.0

75.6

0.0

0.0

0.0

0.0

0.0

0.0

75.6
Elastic constants [bcc]

1

2

3

4

5

6

128.1

139.7

139.7

0.0

0.0

0.0

139.7

128.1

139.7

0.0

0.0

0.0

139.7

139.7

128.1

0.0

0.0

0.0

0.0

0.0

0.0

93.8

0.0

0.0

0.0

0.0

0.0

0.0

93.8

0.0

0.0

0.0

0.0

0.0

0.0

93.8
Elastic constants [hcp]

1

2

3

4

5

6

222.8

108.6

86.0

0.0

0.0

0.0

108.6

222.8

86.0

0.0

0.0

0.0

86.0

86.0

242.8

0.0

0.0

0.0

0.0

0.0

0.0

39.4

0.0

0.0

0.0

0.0

0.0

0.0

39.5

0.0

0.0

0.0

0.0

0.0

0.0

57.2