polymlp-00096 (Ga-2024-06-05)

Energy distribution

../../../../_images/distribution2420.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred245.png

Equation of state

../../../../_images/polymlp_eos245.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep245.png

Phonon density of states

../../../../_images/polymlp_phonon_dos245.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-2.62807

-2.62771

icsd-105489-[FeB]

-2.62805

-2.62805

icsd-168172-[I(Immm)]

-2.62785

-2.62951

icsd-57192-[Cs(tP8)]

-2.62776

-2.62708

icsd-639810-[In]

-2.62771

-2.62619

icsd-248500-[O2(mS4)]

-2.62747

-2.62677

icsd-42679-[Sb(mP4)]

-2.62711

-2.62534

icsd-52914-[ccp-Cu]

-2.62708

-2.63

icsd-157920-[IrV]

-2.62702

-2.62911

icsd-653045-[Se(gamma)]

-2.62685

-2.62727

icsd-108682-[Pr(hP6)]

-2.62659

-2.62607

icsd-43539-[Ga(Cmcm)]

-2.62396

-2.62329

icsd-248474-[Pu(oF8)]

-2.62386

-2.62583

icsd-189786-[Si(oS16)]

-2.62282

-2.62405

icsd-161381-[K(HP)]

-2.62281

-2.62525

icsd-52916-[La]

-2.62277

-2.62529

icsd-24892-[N2]

-2.62229

-2.62309

icsd-652633-[Sm]

-2.62128

-2.62208

icsd-52501-[Te(mP4)]

-2.61923

-2.61966

icsd-109012-[Li(cI16)]

-2.61836

-2.61914

icsd-30606-[Se(beta)]

-2.61826

-2.61814

icsd-104296-[Hg(LT)]

-2.61814

-2.61947

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

-2.61762

-2.62023

icsd-653381-[U]

-2.61683

-2.62006

icsd-652876-[hcp-Mg]

-2.61682

-2.62014

icsd-653719-[Bi]

-2.61456

-2.61496

icsd-31692-[Pu(mP16)]

-2.61429

-2.61557

icsd-246446-[Bi(III)]

-2.61344

-2.61417

icsd-648333-[Pa]

-2.61344

-2.61427

icsd-52412-[Sc]

-2.61339

-2.61142

icsd-97742-[Sb2Te3]

-2.61338

-2.61265

icsd-609832-[P(black)]

-2.61181

-2.61242

icsd-194468-[I2]

-2.61169

-2.61106

icsd-76156-[bcc-W]

-2.61049

-2.60855

icsd-43216-[Sn(tI2)]

-2.61049

-2.60855

icsd-656457-[Po(hR1)]

-2.61049

-2.61034

icsd-31829-[Graphite(3R)]

-2.61046

-2.61049

icsd-109018-[Cs(HP)]

-2.61037

-2.60934

icsd-189460-[MnP]

-2.60735

-2.60865

icsd-653797-[Pu(mS34)]

-2.6064

-2.60579

icsd-56897-[SmNiSb]

-2.6059

-2.60521

icsd-187431-[CaHg2]

-2.60589

-2.60533

icsd-76041-[U(beta)]

-2.60448

-2.60709

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

-2.60418

-2.6066

icsd-280872-[Ta(tP30)]

-2.60416

-2.60658

icsd-642937-[Mn(cP20)]

-2.60318

-2.60647

icsd-62747-[B(hR12)]

-2.60261

-2.60885

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

-2.60203

-2.59925

icsd-27249-[CO]

-2.59994

-2.59861

icsd-26482-[N2(cP8)]

-2.59989

-2.59849

icsd-37090-[S6]

-2.59941

-2.60351

icsd-28540-[H2]

-2.59577

-2.59815

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

-2.59558

-2.59607

icsd-162242-[Ca(III)]

-2.59544

-2.59652

icsd-108326-[Cr3Si]

-2.59383

-2.59232

icsd-2091-[Se3S5]

-2.59349

-2.5952

icsd-165725-[Co(tP28)]

-2.58969

-2.59109

icsd-182587-[Nickeline-NiAs]

-2.58605

-2.58712

icsd-188336-[(Ca8)xCa2]

-2.58156

-2.58228

icsd-43251-[S8(Fddd)]

-2.58117

-2.58231

icsd-56503-[GaSb]

-2.57984

-2.58145

icsd-236662-[Sn]

-2.57978

-2.58146

icsd-162256-[Ga]

-2.57458

-2.57322

icsd-181082-[C(P1)]

-2.5544

-2.55452

icsd-616526-[As]

-2.55439

-2.55377

icsd-109027-[Sr(HP)]

-2.55439

-2.55451

icsd-43211-[Po(alpha)]

-2.55438

-2.55451

icsd-88815-[Graphite(oS16)]

-2.55423

-2.56143

icsd-644520-[N2(epsilon)]

-2.54344

-2.54998

icsd-165132-[B28]

-2.53896

-2.54383

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

-2.53634

-2.53809

icsd-189436-[B(tP50)]

-2.5357

-2.53872

icsd-31170-[C(P63mc)]

-2.49066

-2.48883

icsd-193439-[Graphite(2H)]

-2.49015

-2.48859

icsd-182732-[BN(P1)]

-2.47691

-2.47839

icsd-26463-[S12]

-2.46772

-2.47337

icsd-15535-[O2(hR2)]

-2.44748

-2.44891

icsd-245956-[Ge]

-2.42381

-2.42342

icsd-88820-[Si(HP)]

-2.42365

-2.42364

icsd-173517-[Ge(HP)]

-2.37851

-2.37662

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

-2.34412

-2.34482

icsd-167204-[Ge(hP8)]

-2.33969

-2.34123

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

-2.335

-2.33299

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

-2.3201

-2.31998

icsd-245950-[Ge(cF136)]

-2.30361

-2.30421

icsd-185973-[C3N2]

-2.22167

-2.22132

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.6507

4.2293

4.2293

4.2293

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.353

3.3724

3.3724

3.3724

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.0211

2.9755

2.9755

4.9589

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1762

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

204.5458

5.892

5.892

5.892

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4654

2.8665

2.8665

2.7355

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.9503

2.8119

8.3404

3.2811

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.8552

2.8906

2.8906

4.5305

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.9343

5.3194

5.3194

2.7896

90.0

90.0

90.0
Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.2265

3.5463

3.5463

3.0397

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

40.0

45.6

45.6

0.0

0.0

0.0

45.6

40.0

45.6

0.0

0.0

0.0

45.6

45.6

40.0

0.0

0.0

0.0

0.0

0.0

0.0

9.6

0.0

0.0

0.0

0.0

0.0

0.0

9.6

0.0

0.0

0.0

0.0

0.0

0.0

9.6
Elastic constants [bcc]

1

2

3

4

5

6

43.8

54.0

54.0

0.0

0.0

0.0

54.0

43.8

54.0

0.0

0.0

0.0

54.0

54.0

43.8

0.0

0.0

0.0

0.0

0.0

0.0

6.6

0.0

0.0

0.0

0.0

0.0

0.0

6.6

0.0

0.0

0.0

0.0

0.0

0.0

6.6
Elastic constants [hcp]

1

2

3

4

5

6

63.2

55.9

50.5

0.0

0.0

0.0

55.9

63.4

50.5

0.0

0.0

0.0

50.5

50.5

70.8

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

4.4
Elastic constants [sc]

1

2

3

4

5

6

95.7

21.9

21.9

0.0

0.0

0.0

21.9

95.7

21.9

0.0

0.0

0.0

21.9

21.9

95.7

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 [diamond]

1

2

3

4

5

6

25.8

31.6

31.6

0.0

0.0

0.0

31.6

25.8

31.6

0.0

0.0

0.0

31.6

31.6

25.8

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 [Ga]

1

2

3

4

5

6

107.9

28.7

28.7

0.0

0.0

0.0

28.7

72.5

55.3

0.0

0.0

0.0

28.7

55.3

72.5

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

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

91.2

37.6

41.2

0.0

0.0

0.0

37.6

75.9

65.9

0.0

0.0

0.0

41.2

65.9

70.4

0.0

0.0

0.0

0.0

0.0

0.0

28.1

0.0

0.0

0.0

0.0

0.0

0.0

6.1

0.0

0.0

0.0

0.0

0.0

0.0

14.3
Elastic constants [In]

1

2

3

4

5

6

69.7

34.8

46.2

0.0

0.0

0.0

34.8

69.7

46.2

0.0

0.0

0.0

46.2

46.2

53.4

0.0

0.0

0.0

0.0

0.0

0.0

7.6

0.0

0.0

0.0

0.0

0.0

0.0

7.6

0.0

0.0

0.0

0.0

0.0

0.0

3.3
Elastic constants [Sn]

1

2

3

4

5

6

78.4

20.2

34.6

0.0

0.0

0.0

20.2

78.4

34.6

0.0

0.0

0.0

34.6

34.6

80.4

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 [Sn(tI2)]

1

2

3

4

5

6

44.3

63.4

49.1

0.0

0.0

0.0

63.4

44.3

49.1

0.0

0.0

0.0

49.1

49.1

56.6

0.0

0.0

0.0

0.0

0.0

0.0

0.5

0.0

0.0

0.0

0.0

0.0

0.0

0.5

0.0

0.0

0.0

0.0

0.0

0.0

13.9