polymlp-00188 (Mg-2024-06-05)

Energy distribution

../../../../_images/distribution2558.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred383.png

Equation of state

../../../../_images/polymlp_eos383.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep383.png

Phonon density of states

../../../../_images/polymlp_phonon_dos383.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-1.50558

-1.50441

icsd-652876-[hcp-Mg]

-1.50558

-1.50446

icsd-653381-[U]

-1.50552

-1.50437

icsd-31692-[Pu(mP16)]

-1.5055

-1.50444

icsd-652633-[Sm]

-1.50214

-1.50287

icsd-161381-[K(HP)]

-1.49983

-1.49883

icsd-52916-[La]

-1.49979

-1.49877

icsd-639810-[In]

-1.49282

-1.492

icsd-52914-[ccp-Cu]

-1.49281

-1.49216

icsd-104296-[Hg(LT)]

-1.49281

-1.49275

icsd-15535-[O2(hR2)]

-1.4928

-1.49178

icsd-52501-[Te(mP4)]

-1.49279

-1.49199

icsd-168172-[I(Immm)]

-1.49278

-1.49213

icsd-189786-[Si(oS16)]

-1.49274

-1.49194

icsd-108682-[Pr(hP6)]

-1.4927

-1.49292

icsd-248500-[O2(mS4)]

-1.49267

-1.4921

icsd-157920-[IrV]

-1.48238

-1.48405

icsd-109012-[Li(cI16)]

-1.4775

-1.47763

icsd-246446-[Bi(III)]

-1.47713

-1.47589

icsd-52412-[Sc]

-1.47712

-1.47479

icsd-43216-[Sn(tI2)]

-1.4771

-1.47602

icsd-245956-[Ge]

-1.4771

-1.47599

icsd-648333-[Pa]

-1.47709

-1.47601

icsd-105489-[FeB]

-1.47705

-1.47748

icsd-97742-[Sb2Te3]

-1.47678

-1.477

icsd-76156-[bcc-W]

-1.47671

-1.47665

icsd-656457-[Po(hR1)]

-1.47671

-1.47575

icsd-194468-[I2]

-1.47671

-1.47744

icsd-31829-[Graphite(3R)]

-1.47669

-1.47574

icsd-644520-[N2(epsilon)]

-1.47668

-1.47582

icsd-642937-[Mn(cP20)]

-1.4753

-1.47359

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

-1.47264

-1.4725

icsd-76041-[U(beta)]

-1.47255

-1.47238

icsd-280872-[Ta(tP30)]

-1.47254

-1.47243

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

-1.47124

-1.47103

icsd-108326-[Cr3Si]

-1.46098

-1.46102

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

-1.45891

-1.45955

icsd-248474-[Pu(oF8)]

-1.45782

-1.45777

icsd-30606-[Se(beta)]

-1.45273

-1.45306

icsd-56897-[SmNiSb]

-1.44829

-1.44862

icsd-187431-[CaHg2]

-1.44827

-1.44862

icsd-653797-[Pu(mS34)]

-1.44806

-1.44899

icsd-165725-[Co(tP28)]

-1.43375

-1.43304

icsd-189436-[B(tP50)]

-1.41922

-1.42017

icsd-2091-[Se3S5]

-1.41416

-1.41489

icsd-57192-[Cs(tP8)]

-1.3919

-1.3906

icsd-37090-[S6]

-1.38859

-1.38985

icsd-43539-[Ga(Cmcm)]

-1.38734

-1.38667

icsd-24892-[N2]

-1.38192

-1.3824

icsd-609832-[P(black)]

-1.36646

-1.36633

icsd-43251-[S8(Fddd)]

-1.35515

-1.35595

icsd-189460-[MnP]

-1.31553

-1.31494

icsd-42679-[Sb(mP4)]

-1.30214

-1.30258

icsd-165132-[B28]

-1.29484

-1.29581

icsd-109018-[Cs(HP)]

-1.27981

-1.28076

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

-1.27608

-1.27467

icsd-162242-[Ca(III)]

-1.27607

-1.2749

icsd-162256-[Ga]

-1.24704

-1.24802

icsd-653719-[Bi]

-1.23571

-1.23567

icsd-56503-[GaSb]

-1.2357

-1.23535

icsd-236662-[Sn]

-1.23567

-1.23531

icsd-62747-[B(hR12)]

-1.2015

-1.20064

icsd-188336-[(Ca8)xCa2]

-1.20031

-1.19989

icsd-182587-[Nickeline-NiAs]

-1.18391

-1.184

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

-1.14818

-1.14641

icsd-26482-[N2(cP8)]

-1.12354

-1.12297

icsd-616526-[As]

-1.12347

-1.12282

icsd-27249-[CO]

-1.12345

-1.12287

icsd-181082-[C(P1)]

-1.12343

-1.12364

icsd-182732-[BN(P1)]

-1.12342

-1.12285

icsd-109027-[Sr(HP)]

-1.12342

-1.12364

icsd-43211-[Po(alpha)]

-1.12342

-1.12363

icsd-28540-[H2]

-1.12342

-1.12425

icsd-653045-[Se(gamma)]

-1.12337

-1.12278

icsd-26463-[S12]

-1.05933

-1.05966

icsd-185973-[C3N2]

-1.05235

-1.04924

icsd-31170-[C(P63mc)]

-0.99655

-0.99672

icsd-193439-[Graphite(2H)]

-0.99655

-0.99672

icsd-88820-[Si(HP)]

-0.89329

-0.89228

icsd-173517-[Ge(HP)]

-0.81967

-0.81699

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

-0.73718

-0.73814

icsd-167204-[Ge(hP8)]

-0.73515

-0.73337

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

-0.73025

-0.72922

icsd-245950-[Ge(cF136)]

-0.7231

-0.7233

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

-0.71756

-0.71938

icsd-88815-[Graphite(oS16)]

-0.65874

-0.66157

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.743

3.6644

3.6644

3.4066

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

102.5255

5.8164

5.8164

3.0305

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.743

3.6644

3.6644

3.4066

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

206.2088

3.1928

3.1928

23.3581

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

91.7433

3.1911

3.1911

10.4029

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

322.5746

6.8582

6.8582

6.8582

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

27.4947

3.0182

3.0182

3.0182

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

92.1716

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

45.6684

3.5744

3.5744

3.5744

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

45.7111

3.1927

3.1927

5.178

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

31.0

39.9

34.6

0.0

0.0

0.0

39.9

31.0

34.6

0.0

0.0

0.0

34.6

34.6

42.4

0.0

0.0

0.0

0.0

0.0

0.0

31.0

0.0

0.0

0.0

0.0

0.0

0.0

31.0

0.0

0.0

0.0

0.0

0.0

0.0

29.9
Elastic constants [Sn]

1

2

3

4

5

6

59.9

4.6

8.5

0.0

0.0

0.0

4.6

59.9

8.5

0.0

0.0

0.0

8.5

8.5

69.7

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

65.5

5.4

34.6

0.0

0.0

0.0

5.4

65.5

34.6

0.0

0.0

0.0

34.6

34.6

42.4

0.0

0.0

0.0

0.0

0.0

0.0

30.9

0.0

0.0

0.0

0.0

0.0

0.0

30.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

66.3

23.1

21.8

1.3

0.0

0.0

23.1

66.3

21.8

0.0

0.0

0.0

21.8

21.8

69.4

0.0

0.0

0.0

1.3

0.0

0.0

17.6

0.0

0.0

0.0

0.0

0.0

0.0

17.7

1.3

0.0

0.0

0.0

0.0

1.3

21.7
Elastic constants [La]

1

2

3

4

5

6

65.3

23.3

20.6

0.0

0.0

0.0

23.3

65.3

20.6

0.0

0.0

0.0

20.6

20.6

67.7

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

21.1
Elastic constants [diamond]

1

2

3

4

5

6

4.9

14.6

14.6

0.0

0.0

0.0

14.6

4.9

14.6

0.0

0.0

0.0

14.6

14.6

4.9

0.0

0.0

0.0

0.0

0.0

0.0

9.5

0.0

0.0

0.0

0.0

0.0

0.0

9.5

0.0

0.0

0.0

0.0

0.0

0.0

9.5
Elastic constants [sc]

1

2

3

4

5

6

61.8

3.8

3.8

0.0

0.0

0.0

3.8

61.8

3.8

0.0

0.0

0.0

3.8

3.8

61.8

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

44.5

30.7

30.7

0.0

0.0

0.0

30.7

44.5

30.7

0.0

0.0

0.0

30.7

30.7

44.5

0.0

0.0

0.0

0.0

0.0

0.0

23.6

0.0

0.0

0.0

0.0

0.0

0.0

23.6

0.0

0.0

0.0

0.0

0.0

0.0

23.6
Elastic constants [bcc]

1

2

3

4

5

6

32.7

37.1

37.1

0.0

0.0

0.0

37.1

32.7

37.1

0.0

0.0

0.0

37.1

37.1

32.7

0.0

0.0

0.0

0.0

0.0

0.0

30.5

0.0

0.0

0.0

0.0

0.0

0.0

30.5

0.0

0.0

0.0

0.0

0.0

0.0

30.5
Elastic constants [hcp]

1

2

3

4

5

6

67.2

22.1

21.8

0.0

0.0

0.0

22.1

67.2

21.8

0.0

0.0

0.0

21.8

21.8

68.1

0.0

0.0

0.0

0.0

0.0

0.0

19.4

0.0

0.0

0.0

0.0

0.0

0.0

19.4

0.0

0.0

0.0

0.0

0.0

0.0

22.6