polymlp-00019 (Mg-2024-06-05)

Energy distribution

../../../../_images/distribution2548.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred373.png

Equation of state

../../../../_images/polymlp_eos373.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep373.png

Phonon density of states

../../../../_images/polymlp_phonon_dos373.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-1.5053

-1.50446

icsd-236858-[O8]

-1.50529

-1.50441

icsd-653381-[U]

-1.50524

-1.50437

icsd-31692-[Pu(mP16)]

-1.50521

-1.50444

icsd-652633-[Sm]

-1.50174

-1.50287

icsd-161381-[K(HP)]

-1.49998

-1.49883

icsd-52916-[La]

-1.49993

-1.49877

icsd-639810-[In]

-1.4929

-1.492

icsd-52914-[ccp-Cu]

-1.4929

-1.49216

icsd-104296-[Hg(LT)]

-1.49289

-1.49275

icsd-15535-[O2(hR2)]

-1.49288

-1.49178

icsd-52501-[Te(mP4)]

-1.49287

-1.49199

icsd-168172-[I(Immm)]

-1.49286

-1.49213

icsd-189786-[Si(oS16)]

-1.49282

-1.49194

icsd-108682-[Pr(hP6)]

-1.49278

-1.49292

icsd-248500-[O2(mS4)]

-1.49275

-1.4921

icsd-157920-[IrV]

-1.4822

-1.48405

icsd-109012-[Li(cI16)]

-1.4773

-1.47763

icsd-246446-[Bi(III)]

-1.47721

-1.47589

icsd-52412-[Sc]

-1.47719

-1.47479

icsd-43216-[Sn(tI2)]

-1.47718

-1.47602

icsd-648333-[Pa]

-1.47717

-1.47601

icsd-105489-[FeB]

-1.47713

-1.47748

icsd-245956-[Ge]

-1.47692

-1.47599

icsd-97742-[Sb2Te3]

-1.47682

-1.477

icsd-76156-[bcc-W]

-1.47672

-1.47665

icsd-194468-[I2]

-1.47672

-1.47744

icsd-656457-[Po(hR1)]

-1.47672

-1.47575

icsd-31829-[Graphite(3R)]

-1.47671

-1.47574

icsd-644520-[N2(epsilon)]

-1.4767

-1.47582

icsd-642937-[Mn(cP20)]

-1.47511

-1.47359

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

-1.47177

-1.4725

icsd-76041-[U(beta)]

-1.47168

-1.47238

icsd-280872-[Ta(tP30)]

-1.47167

-1.47243

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

-1.47152

-1.47103

icsd-108326-[Cr3Si]

-1.46104

-1.46102

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

-1.45925

-1.45955

icsd-248474-[Pu(oF8)]

-1.45852

-1.45777

icsd-30606-[Se(beta)]

-1.45266

-1.45306

icsd-56897-[SmNiSb]

-1.44829

-1.44862

icsd-187431-[CaHg2]

-1.44827

-1.44862

icsd-653797-[Pu(mS34)]

-1.44717

-1.44899

icsd-165725-[Co(tP28)]

-1.43344

-1.43304

icsd-189436-[B(tP50)]

-1.41923

-1.42017

icsd-2091-[Se3S5]

-1.41321

-1.41489

icsd-57192-[Cs(tP8)]

-1.39185

-1.3906

icsd-37090-[S6]

-1.38843

-1.38985

icsd-43539-[Ga(Cmcm)]

-1.38693

-1.38667

icsd-24892-[N2]

-1.38228

-1.3824

icsd-609832-[P(black)]

-1.36653

-1.36633

icsd-43251-[S8(Fddd)]

-1.35513

-1.35595

icsd-189460-[MnP]

-1.3156

-1.31494

icsd-42679-[Sb(mP4)]

-1.30194

-1.30258

icsd-165132-[B28]

-1.29445

-1.29581

icsd-109018-[Cs(HP)]

-1.27998

-1.28076

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

-1.27613

-1.27467

icsd-162242-[Ca(III)]

-1.27612

-1.2749

icsd-162256-[Ga]

-1.24726

-1.24802

icsd-653719-[Bi]

-1.23553

-1.23567

icsd-56503-[GaSb]

-1.23551

-1.23535

icsd-236662-[Sn]

-1.23547

-1.23531

icsd-62747-[B(hR12)]

-1.20139

-1.20064

icsd-188336-[(Ca8)xCa2]

-1.20023

-1.19989

icsd-182587-[Nickeline-NiAs]

-1.1839

-1.184

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

-1.14817

-1.14641

icsd-26482-[N2(cP8)]

-1.12353

-1.12297

icsd-616526-[As]

-1.12345

-1.12282

icsd-27249-[CO]

-1.12343

-1.12287

icsd-181082-[C(P1)]

-1.12341

-1.12364

icsd-182732-[BN(P1)]

-1.1234

-1.12285

icsd-109027-[Sr(HP)]

-1.1234

-1.12364

icsd-43211-[Po(alpha)]

-1.1234

-1.12363

icsd-28540-[H2]

-1.1234

-1.12425

icsd-653045-[Se(gamma)]

-1.12335

-1.12278

icsd-26463-[S12]

-1.05962

-1.05966

icsd-185973-[C3N2]

-1.05164

-1.04924

icsd-31170-[C(P63mc)]

-0.9964

-0.99672

icsd-193439-[Graphite(2H)]

-0.9964

-0.99672

icsd-88820-[Si(HP)]

-0.89375

-0.89228

icsd-173517-[Ge(HP)]

-0.8201

-0.81699

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

-0.73724

-0.73814

icsd-167204-[Ge(hP8)]

-0.73384

-0.73337

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

-0.72994

-0.72922

icsd-245950-[Ge(cF136)]

-0.7233

-0.7233

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

-0.71909

-0.71938

icsd-88815-[Graphite(oS16)]

-0.66179

-0.66157

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.7391

3.6628

3.6628

3.4092

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

102.5477

5.8171

5.8171

3.0305

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.7391

3.6628

3.6628

3.4092

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

206.2037

3.1924

3.1924

23.3635

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.7369

3.1924

3.1924

10.3939

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

322.5916

6.8583

6.8583

6.8583

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

27.492

3.0181

3.0181

3.0181

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

92.1765

4.5172

4.5172

4.5172

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.6727

3.5745

3.5745

3.5745

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.7375

3.1926

3.1926

5.1814

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

29.7

39.8

34.1

0.0

0.0

0.0

39.8

29.7

34.1

0.0

0.0

0.0

34.1

34.1

43.5

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

32.1
Elastic constants [Sn]

1

2

3

4

5

6

61.8

4.5

7.5

0.0

0.0

0.0

4.5

61.8

7.5

0.0

0.0

0.0

7.5

7.5

70.6

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 [Bi]

1

2

3

4

5

6

66.8

2.7

34.1

0.0

0.0

0.0

2.7

66.8

34.1

0.0

0.0

0.0

34.1

34.1

43.5

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

0.0
Elastic constants [Sm]

1

2

3

4

5

6

65.9

23.7

19.7

2.5

0.0

0.0

23.7

65.9

19.7

0.0

0.0

0.0

19.7

19.7

65.4

0.0

0.0

0.0

2.5

0.0

0.0

16.6

0.0

0.0

0.0

0.0

0.0

0.0

16.6

2.5

0.0

0.0

0.0

0.0

2.5

21.1
Elastic constants [La]

1

2

3

4

5

6

65.1

24.1

19.3

0.0

0.0

0.0

24.1

65.1

19.3

0.0

0.0

0.0

19.3

19.3

66.5

0.0

0.0

0.0

0.0

0.0

0.0

16.0

0.0

0.0

0.0

0.0

0.0

0.0

16.0

0.0

0.0

0.0

0.0

0.0

0.0

20.6
Elastic constants [diamond]

1

2

3

4

5

6

3.8

14.7

14.7

0.0

0.0

0.0

14.7

3.8

14.7

0.0

0.0

0.0

14.7

14.7

3.8

0.0

0.0

0.0

0.0

0.0

0.0

8.5

0.0

0.0

0.0

0.0

0.0

0.0

8.5

0.0

0.0

0.0

0.0

0.0

0.0

8.5
Elastic constants [sc]

1

2

3

4

5

6

61.4

3.8

3.8

0.0

0.0

0.0

3.8

61.4

3.8

0.0

0.0

0.0

3.8

3.8

61.4

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

45.1

30.4

30.4

0.0

0.0

0.0

30.4

45.1

30.4

0.0

0.0

0.0

30.4

30.4

45.1

0.0

0.0

0.0

0.0

0.0

0.0

24.2

0.0

0.0

0.0

0.0

0.0

0.0

24.2

0.0

0.0

0.0

0.0

0.0

0.0

24.2
Elastic constants [bcc]

1

2

3

4

5

6

31.1

36.3

36.3

0.0

0.0

0.0

36.3

31.1

36.3

0.0

0.0

0.0

36.3

36.3

31.1

0.0

0.0

0.0

0.0

0.0

0.0

32.1

0.0

0.0

0.0

0.0

0.0

0.0

32.1

0.0

0.0

0.0

0.0

0.0

0.0

32.1
Elastic constants [hcp]

1

2

3

4

5

6

67.4

23.0

20.6

0.0

0.0

0.0

23.0

67.4

20.6

0.0

0.0

0.0

20.6

20.6

64.1

0.0

0.0

0.0

0.0

0.0

0.0

17.9

0.0

0.0

0.0

0.0

0.0

0.0

17.9

0.0

0.0

0.0

0.0

0.0

0.0

22.2