polymlp-00035 (Mg-2024-06-05)

Energy distribution

../../../../_images/distribution2549.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred374.png

Equation of state

../../../../_images/polymlp_eos374.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep374.png

Phonon density of states

../../../../_images/polymlp_phonon_dos374.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-1.50502

-1.50441

icsd-652876-[hcp-Mg]

-1.50501

-1.50446

icsd-653381-[U]

-1.50494

-1.50437

icsd-31692-[Pu(mP16)]

-1.50493

-1.50444

icsd-652633-[Sm]

-1.5016

-1.50287

icsd-161381-[K(HP)]

-1.49973

-1.49883

icsd-52916-[La]

-1.49968

-1.49877

icsd-639810-[In]

-1.49309

-1.492

icsd-52914-[ccp-Cu]

-1.49309

-1.49216

icsd-104296-[Hg(LT)]

-1.49308

-1.49275

icsd-15535-[O2(hR2)]

-1.49307

-1.49178

icsd-52501-[Te(mP4)]

-1.49306

-1.49199

icsd-168172-[I(Immm)]

-1.49305

-1.49213

icsd-189786-[Si(oS16)]

-1.49301

-1.49194

icsd-108682-[Pr(hP6)]

-1.49297

-1.49292

icsd-248500-[O2(mS4)]

-1.49292

-1.4921

icsd-157920-[IrV]

-1.48164

-1.48405

icsd-109012-[Li(cI16)]

-1.47781

-1.47763

icsd-245956-[Ge]

-1.47731

-1.47599

icsd-43216-[Sn(tI2)]

-1.47688

-1.47602

icsd-648333-[Pa]

-1.47687

-1.47601

icsd-105489-[FeB]

-1.47683

-1.47748

icsd-246446-[Bi(III)]

-1.47683

-1.47589

icsd-52412-[Sc]

-1.47672

-1.47479

icsd-97742-[Sb2Te3]

-1.47667

-1.477

icsd-76156-[bcc-W]

-1.47659

-1.47665

icsd-656457-[Po(hR1)]

-1.47659

-1.47575

icsd-194468-[I2]

-1.47659

-1.47744

icsd-31829-[Graphite(3R)]

-1.47658

-1.47574

icsd-644520-[N2(epsilon)]

-1.47657

-1.47582

icsd-642937-[Mn(cP20)]

-1.47561

-1.47359

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

-1.47226

-1.47103

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

-1.47183

-1.4725

icsd-76041-[U(beta)]

-1.47175

-1.47238

icsd-280872-[Ta(tP30)]

-1.47172

-1.47243

icsd-108326-[Cr3Si]

-1.46074

-1.46102

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

-1.45924

-1.45955

icsd-248474-[Pu(oF8)]

-1.45843

-1.45777

icsd-30606-[Se(beta)]

-1.45406

-1.45306

icsd-56897-[SmNiSb]

-1.44818

-1.44862

icsd-187431-[CaHg2]

-1.44815

-1.44862

icsd-653797-[Pu(mS34)]

-1.44696

-1.44899

icsd-165725-[Co(tP28)]

-1.43612

-1.43304

icsd-189436-[B(tP50)]

-1.42034

-1.42017

icsd-2091-[Se3S5]

-1.41382

-1.41489

icsd-43539-[Ga(Cmcm)]

-1.39123

-1.38667

icsd-37090-[S6]

-1.39039

-1.38985

icsd-57192-[Cs(tP8)]

-1.38971

-1.3906

icsd-24892-[N2]

-1.38154

-1.3824

icsd-609832-[P(black)]

-1.36658

-1.36633

icsd-43251-[S8(Fddd)]

-1.35557

-1.35595

icsd-189460-[MnP]

-1.31525

-1.31494

icsd-42679-[Sb(mP4)]

-1.29941

-1.30258

icsd-165132-[B28]

-1.2956

-1.29581

icsd-109018-[Cs(HP)]

-1.2809

-1.28076

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

-1.27613

-1.27467

icsd-162242-[Ca(III)]

-1.27612

-1.2749

icsd-162256-[Ga]

-1.24681

-1.24802

icsd-653719-[Bi]

-1.23548

-1.23567

icsd-56503-[GaSb]

-1.23546

-1.23535

icsd-236662-[Sn]

-1.23543

-1.23531

icsd-62747-[B(hR12)]

-1.20408

-1.20064

icsd-188336-[(Ca8)xCa2]

-1.20029

-1.19989

icsd-182587-[Nickeline-NiAs]

-1.18392

-1.184

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

-1.14827

-1.14641

icsd-26482-[N2(cP8)]

-1.12368

-1.12297

icsd-616526-[As]

-1.1236

-1.12282

icsd-27249-[CO]

-1.12358

-1.12287

icsd-181082-[C(P1)]

-1.12356

-1.12364

icsd-182732-[BN(P1)]

-1.12356

-1.12285

icsd-109027-[Sr(HP)]

-1.12356

-1.12364

icsd-28540-[H2]

-1.12355

-1.12425

icsd-43211-[Po(alpha)]

-1.12355

-1.12363

icsd-653045-[Se(gamma)]

-1.1235

-1.12278

icsd-26463-[S12]

-1.05975

-1.05966

icsd-185973-[C3N2]

-1.05719

-1.04924

icsd-31170-[C(P63mc)]

-0.99659

-0.99672

icsd-193439-[Graphite(2H)]

-0.99659

-0.99672

icsd-88820-[Si(HP)]

-0.89325

-0.89228

icsd-173517-[Ge(HP)]

-0.8215

-0.81699

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

-0.73699

-0.73814

icsd-167204-[Ge(hP8)]

-0.73304

-0.73337

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

-0.7295

-0.72922

icsd-245950-[Ge(cF136)]

-0.72294

-0.7233

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

-0.71883

-0.71938

icsd-88815-[Graphite(oS16)]

-0.65627

-0.66157

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.7246

3.6462

3.6462

3.4393

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

102.4179

5.8141

5.8141

3.0298

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.7246

3.6462

3.6462

3.4393

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

206.2609

3.1953

3.1953

23.3268

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.7722

3.1954

3.1954

10.3783

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

322.7021

6.8591

6.8591

6.8591

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

27.4829

3.0178

3.0178

3.0178

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

92.1737

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

45.6652

3.5743

3.5743

3.5743

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.7462

3.1951

3.1951

5.1742

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

30.5

37.8

32.9

0.0

0.0

0.0

37.8

30.5

32.9

0.0

0.0

0.0

32.9

32.9

40.6

0.0

0.0

0.0

0.0

0.0

0.0

31.8

0.0

0.0

0.0

0.0

0.0

0.0

31.8

0.0

0.0

0.0

0.0

0.0

0.0

32.7
Elastic constants [Sn]

1

2

3

4

5

6

58.2

4.0

5.4

0.0

0.0

0.0

4.0

58.2

5.4

0.0

0.0

0.0

5.4

5.4

72.0

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

67.0

1.5

32.9

0.0

0.0

0.0

1.5

67.0

32.9

0.0

0.0

0.0

32.9

32.9

40.6

0.0

0.0

0.0

0.0

0.0

0.0

31.8

0.0

0.0

0.0

0.0

0.0

0.0

31.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

66.6

24.4

19.2

2.4

0.0

0.0

24.4

66.6

19.2

0.0

0.0

0.0

19.2

19.2

65.5

0.0

0.0

0.0

2.4

0.0

0.0

17.3

0.0

0.0

0.0

0.0

0.0

0.0

17.3

2.4

0.0

0.0

0.0

0.0

2.4

21.1
Elastic constants [La]

1

2

3

4

5

6

64.7

23.7

18.6

0.0

0.0

0.0

23.7

64.7

18.6

0.0

0.0

0.0

18.6

18.6

66.0

0.0

0.0

0.0

0.0

0.0

0.0

16.6

0.0

0.0

0.0

0.0

0.0

0.0

16.6

0.0

0.0

0.0

0.0

0.0

0.0

20.5
Elastic constants [diamond]

1

2

3

4

5

6

4.6

15.4

15.4

0.0

0.0

0.0

15.4

4.6

15.4

0.0

0.0

0.0

15.4

15.4

4.6

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

8.6
Elastic constants [sc]

1

2

3

4

5

6

60.1

4.9

4.9

0.0

0.0

0.0

4.9

60.1

4.9

0.0

0.0

0.0

4.9

4.9

60.1

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 [fcc]

1

2

3

4

5

6

43.0

26.8

26.8

0.0

0.0

0.0

26.8

43.0

26.8

0.0

0.0

0.0

26.8

26.8

43.0

0.0

0.0

0.0

0.0

0.0

0.0

24.0

0.0

0.0

0.0

0.0

0.0

0.0

24.0

0.0

0.0

0.0

0.0

0.0

0.0

24.0
Elastic constants [bcc]

1

2

3

4

5

6

30.3

34.8

34.8

0.0

0.0

0.0

34.8

30.3

34.8

0.0

0.0

0.0

34.8

34.8

30.3

0.0

0.0

0.0

0.0

0.0

0.0

32.2

0.0

0.0

0.0

0.0

0.0

0.0

32.2

0.0

0.0

0.0

0.0

0.0

0.0

32.2
Elastic constants [hcp]

1

2

3

4

5

6

70.3

25.6

20.4

0.0

0.0

0.0

25.6

70.3

20.4

0.0

0.0

0.0

20.4

20.4

64.4

0.0

0.0

0.0

0.0

0.0

0.0

18.6

0.0

0.0

0.0

0.0

0.0

0.0

18.6

0.0

0.0

0.0

0.0

0.0

0.0

22.4