polymlp-00020 (Ga-2024-06-05)

Energy distribution

../../../../_images/distribution2414.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred239.png

Equation of state

../../../../_images/polymlp_eos239.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep239.png

Phonon density of states

../../../../_images/polymlp_phonon_dos239.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-2.62757

-2.62771

icsd-105489-[FeB]

-2.62752

-2.62805

icsd-639810-[In]

-2.62729

-2.62619

icsd-168172-[I(Immm)]

-2.62726

-2.62951

icsd-57192-[Cs(tP8)]

-2.62708

-2.62708

icsd-248500-[O2(mS4)]

-2.62707

-2.62677

icsd-52914-[ccp-Cu]

-2.6267

-2.63

icsd-157920-[IrV]

-2.62665

-2.62911

icsd-653045-[Se(gamma)]

-2.6265

-2.62727

icsd-42679-[Sb(mP4)]

-2.62636

-2.62534

icsd-108682-[Pr(hP6)]

-2.62623

-2.62607

icsd-248474-[Pu(oF8)]

-2.62513

-2.62583

icsd-43539-[Ga(Cmcm)]

-2.62332

-2.62329

icsd-161381-[K(HP)]

-2.62324

-2.62525

icsd-52916-[La]

-2.6232

-2.62529

icsd-189786-[Si(oS16)]

-2.62301

-2.62405

icsd-24892-[N2]

-2.62224

-2.62309

icsd-652633-[Sm]

-2.62156

-2.62208

icsd-52501-[Te(mP4)]

-2.61943

-2.61966

icsd-104296-[Hg(LT)]

-2.61933

-2.61947

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

-2.61882

-2.62023

icsd-109012-[Li(cI16)]

-2.61817

-2.61914

icsd-652876-[hcp-Mg]

-2.61744

-2.62014

icsd-30606-[Se(beta)]

-2.61742

-2.61814

icsd-653381-[U]

-2.6174

-2.62006

icsd-653719-[Bi]

-2.61406

-2.61496

icsd-31692-[Pu(mP16)]

-2.61393

-2.61557

icsd-648333-[Pa]

-2.61314

-2.61427

icsd-246446-[Bi(III)]

-2.61313

-2.61417

icsd-609832-[P(black)]

-2.61313

-2.61242

icsd-52412-[Sc]

-2.61311

-2.61142

icsd-97742-[Sb2Te3]

-2.61303

-2.61265

icsd-194468-[I2]

-2.61202

-2.61106

icsd-109018-[Cs(HP)]

-2.61085

-2.60934

icsd-76156-[bcc-W]

-2.61072

-2.60855

icsd-656457-[Po(hR1)]

-2.61072

-2.61034

icsd-43216-[Sn(tI2)]

-2.61072

-2.60855

icsd-31829-[Graphite(3R)]

-2.6107

-2.61049

icsd-189460-[MnP]

-2.60733

-2.60865

icsd-62747-[B(hR12)]

-2.60626

-2.60885

icsd-642937-[Mn(cP20)]

-2.60582

-2.60647

icsd-187431-[CaHg2]

-2.60582

-2.60533

icsd-56897-[SmNiSb]

-2.60582

-2.60521

icsd-76041-[U(beta)]

-2.60575

-2.60709

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

-2.60511

-2.6066

icsd-280872-[Ta(tP30)]

-2.60508

-2.60658

icsd-653797-[Pu(mS34)]

-2.6049

-2.60579

icsd-27249-[CO]

-2.59988

-2.59861

icsd-26482-[N2(cP8)]

-2.59984

-2.59849

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

-2.59932

-2.59925

icsd-37090-[S6]

-2.59874

-2.60351

icsd-28540-[H2]

-2.59669

-2.59815

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

-2.59525

-2.59607

icsd-162242-[Ca(III)]

-2.59511

-2.59652

icsd-2091-[Se3S5]

-2.5942

-2.5952

icsd-108326-[Cr3Si]

-2.59286

-2.59232

icsd-165725-[Co(tP28)]

-2.59108

-2.59109

icsd-182587-[Nickeline-NiAs]

-2.58644

-2.58712

icsd-43251-[S8(Fddd)]

-2.58129

-2.58231

icsd-188336-[(Ca8)xCa2]

-2.5804

-2.58228

icsd-56503-[GaSb]

-2.58019

-2.58145

icsd-236662-[Sn]

-2.58014

-2.58146

icsd-162256-[Ga]

-2.57407

-2.57322

icsd-88815-[Graphite(oS16)]

-2.55661

-2.56143

icsd-181082-[C(P1)]

-2.55449

-2.55452

icsd-616526-[As]

-2.55448

-2.55377

icsd-109027-[Sr(HP)]

-2.55448

-2.55451

icsd-43211-[Po(alpha)]

-2.55446

-2.55451

icsd-644520-[N2(epsilon)]

-2.54955

-2.54998

icsd-165132-[B28]

-2.54278

-2.54383

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

-2.53785

-2.53809

icsd-189436-[B(tP50)]

-2.53783

-2.53872

icsd-31170-[C(P63mc)]

-2.49042

-2.48883

icsd-193439-[Graphite(2H)]

-2.49019

-2.48859

icsd-182732-[BN(P1)]

-2.47711

-2.47839

icsd-26463-[S12]

-2.47206

-2.47337

icsd-15535-[O2(hR2)]

-2.44674

-2.44891

icsd-245956-[Ge]

-2.42288

-2.42342

icsd-88820-[Si(HP)]

-2.42275

-2.42364

icsd-173517-[Ge(HP)]

-2.37946

-2.37662

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

-2.3445

-2.34482

icsd-167204-[Ge(hP8)]

-2.34251

-2.34123

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

-2.33392

-2.33299

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

-2.31963

-2.31998

icsd-245950-[Ge(cF136)]

-2.30373

-2.30421

icsd-185973-[C3N2]

-2.22168

-2.22132

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.7123

4.2305

4.2305

4.2305

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.3349

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

76.1284

2.9777

5.1576

4.957

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1745

2.7223

2.7223

2.7223

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

204.4834

5.8914

5.8914

5.8914

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4688

2.8675

2.8675

2.734

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.9946

2.8179

8.2102

3.3279

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.8234

2.8944

2.8944

4.5148

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.8403

5.3184

5.3184

2.7873

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.2438

3.5524

3.5524

3.0304

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

38.1

43.5

43.5

0.0

0.0

0.0

43.5

38.1

43.5

0.0

0.0

0.0

43.5

43.5

38.1

0.0

0.0

0.0

0.0

0.0

0.0

6.3

0.0

0.0

0.0

0.0

0.0

0.0

6.3

0.0

0.0

0.0

0.0

0.0

0.0

6.3
Elastic constants [bcc]

1

2

3

4

5

6

47.1

54.7

54.7

0.0

0.0

0.0

54.7

47.1

54.7

0.0

0.0

0.0

54.7

54.7

47.1

0.0

0.0

0.0

0.0

0.0

0.0

8.8

0.0

0.0

0.0

0.0

0.0

0.0

8.8

0.0

0.0

0.0

0.0

0.0

0.0

8.8
Elastic constants [hcp]

1

2

3

4

5

6

56.2

46.7

43.2

0.0

0.0

0.0

46.7

56.5

43.2

0.0

0.0

0.0

43.2

43.2

58.0

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

5.6
Elastic constants [sc]

1

2

3

4

5

6

99.9

17.6

17.6

0.0

0.0

0.0

17.6

99.9

17.6

0.0

0.0

0.0

17.6

17.6

99.9

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [diamond]

1

2

3

4

5

6

14.9

37.0

37.0

0.0

0.0

0.0

37.0

14.9

37.0

0.0

0.0

0.0

37.0

37.0

14.9

0.0

0.0

0.0

0.0

0.0

0.0

33.5

0.0

0.0

0.0

0.0

0.0

0.0

33.5

0.0

0.0

0.0

0.0

0.0

0.0

33.5
Elastic constants [Ga]

1

2

3

4

5

6

90.4

21.8

21.8

0.0

0.0

0.0

21.8

65.0

52.4

0.0

0.0

0.0

21.8

52.4

65.0

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

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

87.7

31.7

33.9

0.0

0.0

0.0

31.7

65.2

52.6

0.0

0.0

0.0

33.9

52.6

64.4

0.0

0.0

0.0

0.0

0.0

0.0

26.6

0.0

0.0

0.0

0.0

0.0

0.0

7.3

0.0

0.0

0.0

0.0

0.0

0.0

13.2
Elastic constants [In]

1

2

3

4

5

6

65.2

38.0

46.3

0.0

0.0

0.0

38.0

65.2

46.3

0.0

0.0

0.0

46.3

46.3

53.4

0.0

0.0

0.0

0.0

0.0

0.0

7.5

0.0

0.0

0.0

0.0

0.0

0.0

7.5

0.0

0.0

0.0

0.0

0.0

0.0

4.0
Elastic constants [Sn]

1

2

3

4

5

6

81.6

13.8

34.8

0.0

0.0

0.0

13.8

81.6

34.8

0.0

0.0

0.0

34.8

34.8

74.4

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

43.1

59.2

47.9

0.0

0.0

0.0

59.2

43.1

47.9

0.0

0.0

0.0

47.9

47.9

56.8

0.0

0.0

0.0

0.0

0.0

0.0

1.5

0.0

0.0

0.0

0.0

0.0

0.0

1.5

0.0

0.0

0.0

0.0

0.0

0.0

14.0