polymlp-00190 (Cu-2024-06-05)

Energy distribution

../../../../_images/distribution2409.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred234.png

Equation of state

../../../../_images/polymlp_eos234.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep234.png

Phonon density of states

../../../../_images/polymlp_phonon_dos234.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]

-3.48363

-3.484

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

-3.48362

-3.48396

icsd-639810-[In]

-3.48362

-3.48393

icsd-189786-[Si(oS16)]

-3.48361

-3.48396

icsd-194468-[I2]

-3.48353

-3.4844

icsd-157920-[IrV]

-3.48352

-3.48382

icsd-52914-[ccp-Cu]

-3.48347

-3.48431

icsd-97742-[Sb2Te3]

-3.4834

-3.48344

icsd-248500-[O2(mS4)]

-3.4834

-3.48353

icsd-57192-[Cs(tP8)]

-3.48314

-3.48348

icsd-616526-[As]

-3.48314

-3.48251

icsd-31170-[C(P63mc)]

-3.47975

-3.47943

icsd-161381-[K(HP)]

-3.47892

-3.47857

icsd-652633-[Sm]

-3.47811

-3.47725

icsd-236858-[O8]

-3.47594

-3.47549

icsd-653381-[U]

-3.47564

-3.47519

icsd-652876-[hcp-Mg]

-3.47562

-3.47518

icsd-31692-[Pu(mP16)]

-3.47529

-3.47479

icsd-105489-[FeB]

-3.45033

-3.45155

icsd-109012-[Li(cI16)]

-3.45

-3.4511

icsd-653719-[Bi]

-3.44845

-3.44833

icsd-648333-[Pa]

-3.44843

-3.44883

icsd-246446-[Bi(III)]

-3.44838

-3.44868

icsd-43216-[Sn(tI2)]

-3.44812

-3.44866

icsd-182587-[Nickeline-NiAs]

-3.44809

-3.44802

icsd-52412-[Sc]

-3.44801

-3.44787

icsd-162256-[Ga]

-3.4478

-3.44795

icsd-653045-[Se(gamma)]

-3.44765

-3.447

icsd-656457-[Po(hR1)]

-3.44763

-3.44699

icsd-76156-[bcc-W]

-3.44742

-3.44729

icsd-15535-[O2(hR2)]

-3.44739

-3.44675

icsd-248474-[Pu(oF8)]

-3.43038

-3.42989

icsd-193439-[Graphite(2H)]

-3.42989

-3.42946

icsd-642937-[Mn(cP20)]

-3.42555

-3.42684

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

-3.41249

-3.41258

icsd-280872-[Ta(tP30)]

-3.41241

-3.4125

icsd-76041-[U(beta)]

-3.41233

-3.41244

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

-3.41191

-3.41166

icsd-56897-[SmNiSb]

-3.40728

-3.40714

icsd-187431-[CaHg2]

-3.40728

-3.40714

icsd-30606-[Se(beta)]

-3.40624

-3.4065

icsd-245956-[Ge]

-3.38845

-3.38842

icsd-52501-[Te(mP4)]

-3.38632

-3.38632

icsd-653797-[Pu(mS34)]

-3.38376

-3.38359

icsd-108326-[Cr3Si]

-3.38334

-3.38325

icsd-27249-[CO]

-3.37666

-3.37655

icsd-26482-[N2(cP8)]

-3.37645

-3.37634

icsd-165725-[Co(tP28)]

-3.3618

-3.36177

icsd-189436-[B(tP50)]

-3.34988

-3.34969

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

-3.34373

-3.34346

icsd-24892-[N2]

-3.34372

-3.34345

icsd-31829-[Graphite(3R)]

-3.34355

-3.34402

icsd-609832-[P(black)]

-3.32303

-3.32254

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

-3.31112

-3.31056

icsd-26463-[S12]

-3.31068

-3.31092

icsd-644520-[N2(epsilon)]

-3.27398

-3.27356

icsd-165132-[B28]

-3.26919

-3.26904

icsd-28540-[H2]

-3.24045

-3.24034

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

-3.22233

-3.22207

icsd-162242-[Ca(III)]

-3.22155

-3.22144

icsd-56503-[GaSb]

-3.22142

-3.22114

icsd-42679-[Sb(mP4)]

-3.21192

-3.21199

icsd-109018-[Cs(HP)]

-3.20871

-3.20861

icsd-43251-[S8(Fddd)]

-3.18824

-3.18781

icsd-236662-[Sn]

-3.16082

-3.16007

icsd-188336-[(Ca8)xCa2]

-3.11523

-3.11515

icsd-173517-[Ge(HP)]

-3.06095

-3.06186

icsd-181082-[C(P1)]

-3.02059

-3.02055

icsd-43211-[Po(alpha)]

-3.02053

-3.02045

icsd-109027-[Sr(HP)]

-3.02052

-3.02046

icsd-182732-[BN(P1)]

-3.02022

-3.01983

icsd-88815-[Graphite(oS16)]

-2.9733

-2.97266

icsd-167204-[Ge(hP8)]

-2.96209

-2.96292

icsd-185973-[C3N2]

-2.90297

-2.90341

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

-2.87086

-2.87023

icsd-88820-[Si(HP)]

-2.6616

-2.66309

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

-2.45534

-2.4569

icsd-245950-[Ge(cF136)]

-2.4352

-2.43529

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1626

2.9597

2.9597

2.7584

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

53.0488

4.6525

4.6525

2.4508

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1626

2.9597

2.9597

2.7584

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

108.2342

2.5692

2.5692

18.9342

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

154.9792

5.3714

5.3714

5.3714

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

13.9987

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

48.0983

3.6367

3.6367

3.6367

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.1367

2.89

2.89

2.89

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

24.0746

2.5683

2.5683

4.2144

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

120.6

147.1

133.3

0.0

0.0

0.0

147.1

120.6

133.3

0.0

0.0

0.0

133.3

133.3

155.1

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

101.0
Elastic constants [Sn]

1

2

3

4

5

6

266.4

26.8

42.7

0.0

0.0

0.0

26.8

266.4

42.7

0.0

0.0

0.0

42.7

42.7

266.1

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

234.8

32.9

133.3

0.0

0.0

0.0

32.9

234.8

133.3

0.0

0.0

0.0

133.3

133.3

155.1

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

222.1

106.5

84.9

8.7

0.0

0.0

106.5

222.1

85.0

0.0

0.0

0.0

84.9

85.0

240.9

0.0

0.0

0.0

8.7

0.0

0.0

40.9

0.0

0.0

0.0

0.0

0.0

0.0

40.9

8.7

0.0

0.0

0.0

0.0

8.7

58.0
Elastic constants [diamond]

1

2

3

4

5

6

31.4

56.0

56.0

0.0

0.0

0.0

56.0

31.4

56.0

0.0

0.0

0.0

56.0

56.0

31.4

0.0

0.0

0.0

0.0

0.0

0.0

32.6

0.0

0.0

0.0

0.0

0.0

0.0

32.6

0.0

0.0

0.0

0.0

0.0

0.0

32.6
Elastic constants [sc]

1

2

3

4

5

6

280.6

14.2

14.2

0.0

0.0

0.0

14.2

280.6

14.2

0.0

0.0

0.0

14.2

14.2

280.6

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

169.7

119.3

119.3

0.0

0.0

0.0

119.3

169.7

119.3

0.0

0.0

0.0

119.3

119.3

169.7

0.0

0.0

0.0

0.0

0.0

0.0

78.0

0.0

0.0

0.0

0.0

0.0

0.0

78.0

0.0

0.0

0.0

0.0

0.0

0.0

78.0
Elastic constants [bcc]

1

2

3

4

5

6

127.7

139.8

139.8

0.0

0.0

0.0

139.8

127.7

139.8

0.0

0.0

0.0

139.8

139.8

127.7

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

0.0

0.0

0.0

0.0

0.0

0.0

94.7
Elastic constants [hcp]

1

2

3

4

5

6

218.0

106.8

81.8

0.0

0.0

0.0

106.8

218.0

81.8

0.0

0.0

0.0

81.8

81.8

238.2

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

39.4

0.0

0.0

0.0

0.0

0.0

0.0

55.9