polymlp-00165 (Ga-2024-06-05)

Energy distribution

../../../../_images/distribution2422.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred247.png

Equation of state

../../../../_images/polymlp_eos247.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep247.png

Phonon density of states

../../../../_images/polymlp_phonon_dos247.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-105489-[FeB]

-2.6278

-2.62805

icsd-236858-[O8]

-2.62778

-2.62771

icsd-168172-[I(Immm)]

-2.62763

-2.62951

icsd-57192-[Cs(tP8)]

-2.62749

-2.62708

icsd-639810-[In]

-2.62737

-2.62619

icsd-248500-[O2(mS4)]

-2.6271

-2.62677

icsd-52914-[ccp-Cu]

-2.62665

-2.63

icsd-157920-[IrV]

-2.62659

-2.62911

icsd-653045-[Se(gamma)]

-2.6264

-2.62727

icsd-42679-[Sb(mP4)]

-2.6261

-2.62534

icsd-108682-[Pr(hP6)]

-2.62603

-2.62607

icsd-248474-[Pu(oF8)]

-2.6255

-2.62583

icsd-43539-[Ga(Cmcm)]

-2.62457

-2.62329

icsd-189786-[Si(oS16)]

-2.62451

-2.62405

icsd-161381-[K(HP)]

-2.6237

-2.62525

icsd-52916-[La]

-2.62365

-2.62529

icsd-24892-[N2]

-2.62256

-2.62309

icsd-652633-[Sm]

-2.62165

-2.62208

icsd-104296-[Hg(LT)]

-2.61952

-2.61947

icsd-52501-[Te(mP4)]

-2.61925

-2.61966

icsd-109012-[Li(cI16)]

-2.619

-2.61914

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

-2.61882

-2.62023

icsd-30606-[Se(beta)]

-2.61815

-2.61814

icsd-652876-[hcp-Mg]

-2.61682

-2.62014

icsd-653381-[U]

-2.6168

-2.62006

icsd-31692-[Pu(mP16)]

-2.61486

-2.61557

icsd-653719-[Bi]

-2.61475

-2.61496

icsd-609832-[P(black)]

-2.61354

-2.61242

icsd-648333-[Pa]

-2.61291

-2.61427

icsd-246446-[Bi(III)]

-2.6129

-2.61417

icsd-52412-[Sc]

-2.61287

-2.61142

icsd-97742-[Sb2Te3]

-2.61276

-2.61265

icsd-194468-[I2]

-2.612

-2.61106

icsd-76156-[bcc-W]

-2.61075

-2.60855

icsd-656457-[Po(hR1)]

-2.61075

-2.61034

icsd-43216-[Sn(tI2)]

-2.61075

-2.60855

icsd-31829-[Graphite(3R)]

-2.61072

-2.61049

icsd-109018-[Cs(HP)]

-2.61019

-2.60934

icsd-62747-[B(hR12)]

-2.60787

-2.60885

icsd-189460-[MnP]

-2.60763

-2.60865

icsd-76041-[U(beta)]

-2.60621

-2.60709

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

-2.60586

-2.6066

icsd-280872-[Ta(tP30)]

-2.60583

-2.60658

icsd-187431-[CaHg2]

-2.60578

-2.60533

icsd-56897-[SmNiSb]

-2.60578

-2.60521

icsd-653797-[Pu(mS34)]

-2.6051

-2.60579

icsd-642937-[Mn(cP20)]

-2.60489

-2.60647

icsd-37090-[S6]

-2.60108

-2.60351

icsd-27249-[CO]

-2.59962

-2.59861

icsd-26482-[N2(cP8)]

-2.59959

-2.59849

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

-2.59854

-2.59925

icsd-28540-[H2]

-2.59714

-2.59815

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

-2.59504

-2.59607

icsd-162242-[Ca(III)]

-2.59485

-2.59652

icsd-2091-[Se3S5]

-2.59437

-2.5952

icsd-108326-[Cr3Si]

-2.59262

-2.59232

icsd-165725-[Co(tP28)]

-2.59129

-2.59109

icsd-182587-[Nickeline-NiAs]

-2.5864

-2.58712

icsd-43251-[S8(Fddd)]

-2.58146

-2.58231

icsd-188336-[(Ca8)xCa2]

-2.58044

-2.58228

icsd-56503-[GaSb]

-2.58038

-2.58145

icsd-236662-[Sn]

-2.58032

-2.58146

icsd-162256-[Ga]

-2.57341

-2.57322

icsd-88815-[Graphite(oS16)]

-2.55969

-2.56143

icsd-181082-[C(P1)]

-2.55446

-2.55452

icsd-616526-[As]

-2.55445

-2.55377

icsd-109027-[Sr(HP)]

-2.55445

-2.55451

icsd-43211-[Po(alpha)]

-2.55443

-2.55451

icsd-644520-[N2(epsilon)]

-2.55022

-2.54998

icsd-165132-[B28]

-2.54378

-2.54383

icsd-189436-[B(tP50)]

-2.53802

-2.53872

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

-2.53786

-2.53809

icsd-31170-[C(P63mc)]

-2.49042

-2.48883

icsd-193439-[Graphite(2H)]

-2.49015

-2.48859

icsd-182732-[BN(P1)]

-2.47723

-2.47839

icsd-26463-[S12]

-2.47332

-2.47337

icsd-15535-[O2(hR2)]

-2.44683

-2.44891

icsd-245956-[Ge]

-2.42261

-2.42342

icsd-88820-[Si(HP)]

-2.4225

-2.42364

icsd-173517-[Ge(HP)]

-2.3778

-2.37662

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

-2.34454

-2.34482

icsd-167204-[Ge(hP8)]

-2.34146

-2.34123

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

-2.33391

-2.33299

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

-2.31959

-2.31998

icsd-245950-[Ge(cF136)]

-2.30363

-2.30421

icsd-185973-[C3N2]

-2.2214

-2.22132

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.7047

4.2303

4.2303

4.2303

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.3339

3.3718

3.3718

3.3718

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.1053

2.9792

2.9792

4.9573

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1768

2.7224

2.7224

2.7224

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

204.525

5.8918

5.8918

5.8918

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4594

2.8669

2.8669

2.7339

90.0

90.0

120.0
Lattice constants [Ga(Cmcm)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.8872

2.8181

8.1406

3.3515

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.8097

2.8866

2.8866

4.5376

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.7858

5.3149

5.3149

2.789

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

45.2

49.5

49.5

0.0

0.0

0.0

49.5

45.2

49.5

0.0

0.0

0.0

49.5

49.5

45.2

0.0

0.0

0.0

0.0

0.0

0.0

7.1

0.0

0.0

0.0

0.0

0.0

0.0

7.1

0.0

0.0

0.0

0.0

0.0

0.0

7.1
Elastic constants [bcc]

1

2

3

4

5

6

47.2

51.7

51.7

0.0

0.0

0.0

51.7

47.2

51.7

0.0

0.0

0.0

51.7

51.7

47.2

0.0

0.0

0.0

0.0

0.0

0.0

10.7

0.0

0.0

0.0

0.0

0.0

0.0

10.7

0.0

0.0

0.0

0.0

0.0

0.0

10.7
Elastic constants [hcp]

1

2

3

4

5

6

54.8

46.2

42.5

0.0

0.0

0.0

46.2

54.8

42.5

0.0

0.0

0.0

42.5

42.5

57.7

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

5.1
Elastic constants [sc]

1

2

3

4

5

6

105.2

17.5

17.5

0.0

0.0

0.0

17.5

105.2

17.5

0.0

0.0

0.0

17.5

17.5

105.2

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 [diamond]

1

2

3

4

5

6

21.1

41.8

41.8

0.0

0.0

0.0

41.8

21.1

41.8

0.0

0.0

0.0

41.8

41.8

21.1

0.0

0.0

0.0

0.0

0.0

0.0

30.7

0.0

0.0

0.0

0.0

0.0

0.0

30.7

0.0

0.0

0.0

0.0

0.0

0.0

30.7
Elastic constants [Ga]

1

2

3

4

5

6

91.6

22.8

22.8

0.0

0.0

0.0

22.8

76.3

52.6

0.0

0.0

0.0

22.8

52.6

76.5

0.0

0.0

0.0

0.0

0.0

0.0

9.9

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 [Ga(Cmcm)]

1

2

3

4

5

6

90.6

28.4

31.8

0.0

0.0

0.0

28.4

68.4

50.9

0.0

0.0

0.0

31.8

50.9

62.5

0.0

0.0

0.0

0.0

0.0

0.0

26.4

0.0

0.0

0.0

0.0

0.0

0.0

3.8

0.0

0.0

0.0

0.0

0.0

0.0

16.9
Elastic constants [In]

1

2

3

4

5

6

69.9

37.3

46.1

0.0

0.0

0.0

37.3

69.9

46.1

0.0

0.0

0.0

46.1

46.1

53.5

0.0

0.0

0.0

0.0

0.0

0.0

6.0

0.0

0.0

0.0

0.0

0.0

0.0

6.0

0.0

0.0

0.0

0.0

0.0

0.0

7.8
Elastic constants [Sn]

1

2

3

4

5

6

84.1

27.1

35.1

0.0

0.0

0.0

27.1

84.1

35.1

0.0

0.0

0.0

35.1

35.1

76.1

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