polymlp-00252 (Ga-2024-06-05)

Energy distribution

../../../../_images/distribution2424.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred249.png

Equation of state

../../../../_images/polymlp_eos249.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep249.png

Phonon density of states

../../../../_images/polymlp_phonon_dos249.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-2.62779

-2.62771

icsd-105489-[FeB]

-2.62778

-2.62805

icsd-168172-[I(Immm)]

-2.62762

-2.62951

icsd-57192-[Cs(tP8)]

-2.62747

-2.62708

icsd-639810-[In]

-2.62741

-2.62619

icsd-248500-[O2(mS4)]

-2.62714

-2.62677

icsd-52914-[ccp-Cu]

-2.62659

-2.63

icsd-157920-[IrV]

-2.62652

-2.62911

icsd-653045-[Se(gamma)]

-2.62629

-2.62727

icsd-42679-[Sb(mP4)]

-2.62603

-2.62534

icsd-108682-[Pr(hP6)]

-2.62585

-2.62607

icsd-248474-[Pu(oF8)]

-2.6256

-2.62583

icsd-189786-[Si(oS16)]

-2.62437

-2.62405

icsd-43539-[Ga(Cmcm)]

-2.62403

-2.62329

icsd-161381-[K(HP)]

-2.62369

-2.62525

icsd-52916-[La]

-2.62364

-2.62529

icsd-24892-[N2]

-2.62242

-2.62309

icsd-652633-[Sm]

-2.62167

-2.62208

icsd-104296-[Hg(LT)]

-2.61997

-2.61947

icsd-52501-[Te(mP4)]

-2.61975

-2.61966

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

-2.61879

-2.62023

icsd-109012-[Li(cI16)]

-2.61836

-2.61914

icsd-30606-[Se(beta)]

-2.61822

-2.61814

icsd-653381-[U]

-2.61677

-2.62006

icsd-652876-[hcp-Mg]

-2.61676

-2.62014

icsd-653719-[Bi]

-2.6145

-2.61496

icsd-31692-[Pu(mP16)]

-2.6144

-2.61557

icsd-609832-[P(black)]

-2.61351

-2.61242

icsd-648333-[Pa]

-2.61294

-2.61427

icsd-246446-[Bi(III)]

-2.61292

-2.61417

icsd-52412-[Sc]

-2.61289

-2.61142

icsd-97742-[Sb2Te3]

-2.61274

-2.61265

icsd-194468-[I2]

-2.61219

-2.61106

icsd-76156-[bcc-W]

-2.6107

-2.60855

icsd-656457-[Po(hR1)]

-2.6107

-2.61034

icsd-43216-[Sn(tI2)]

-2.6107

-2.60855

icsd-31829-[Graphite(3R)]

-2.61068

-2.61049

icsd-109018-[Cs(HP)]

-2.61

-2.60934

icsd-62747-[B(hR12)]

-2.60877

-2.60885

icsd-189460-[MnP]

-2.60774

-2.60865

icsd-76041-[U(beta)]

-2.60592

-2.60709

icsd-187431-[CaHg2]

-2.6058

-2.60533

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

-2.6058

-2.6066

icsd-56897-[SmNiSb]

-2.60578

-2.60521

icsd-280872-[Ta(tP30)]

-2.60578

-2.60658

icsd-653797-[Pu(mS34)]

-2.60488

-2.60579

icsd-642937-[Mn(cP20)]

-2.60474

-2.60647

icsd-37090-[S6]

-2.60278

-2.60351

icsd-27249-[CO]

-2.59958

-2.59861

icsd-26482-[N2(cP8)]

-2.59954

-2.59849

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

-2.5986

-2.59925

icsd-28540-[H2]

-2.59726

-2.59815

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

-2.59498

-2.59607

icsd-162242-[Ca(III)]

-2.59481

-2.59652

icsd-2091-[Se3S5]

-2.59471

-2.5952

icsd-108326-[Cr3Si]

-2.59254

-2.59232

icsd-165725-[Co(tP28)]

-2.59147

-2.59109

icsd-182587-[Nickeline-NiAs]

-2.58641

-2.58712

icsd-43251-[S8(Fddd)]

-2.5814

-2.58231

icsd-188336-[(Ca8)xCa2]

-2.58032

-2.58228

icsd-56503-[GaSb]

-2.58032

-2.58145

icsd-236662-[Sn]

-2.58027

-2.58146

icsd-162256-[Ga]

-2.57347

-2.57322

icsd-88815-[Graphite(oS16)]

-2.56003

-2.56143

icsd-181082-[C(P1)]

-2.55451

-2.55452

icsd-616526-[As]

-2.5545

-2.55377

icsd-109027-[Sr(HP)]

-2.55449

-2.55451

icsd-43211-[Po(alpha)]

-2.55448

-2.55451

icsd-644520-[N2(epsilon)]

-2.55016

-2.54998

icsd-165132-[B28]

-2.54391

-2.54383

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

-2.5381

-2.53809

icsd-189436-[B(tP50)]

-2.538

-2.53872

icsd-31170-[C(P63mc)]

-2.49042

-2.48883

icsd-193439-[Graphite(2H)]

-2.49013

-2.48859

icsd-182732-[BN(P1)]

-2.47723

-2.47839

icsd-26463-[S12]

-2.47322

-2.47337

icsd-15535-[O2(hR2)]

-2.44681

-2.44891

icsd-245956-[Ge]

-2.42248

-2.42342

icsd-88820-[Si(HP)]

-2.42236

-2.42364

icsd-173517-[Ge(HP)]

-2.37736

-2.37662

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

-2.34455

-2.34482

icsd-167204-[Ge(hP8)]

-2.34193

-2.34123

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

-2.33391

-2.33299

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

-2.3195

-2.31998

icsd-245950-[Ge(cF136)]

-2.30367

-2.30421

icsd-185973-[C3N2]

-2.22152

-2.22132

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.6947

4.2301

4.2301

4.2301

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.336

3.3719

3.3719

3.3719

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.2356

2.9787

5.1592

4.9608

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.176

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

204.555

5.8921

5.8921

5.8921

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4636

2.8667

2.8667

2.7348

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.8824

2.8172

8.1577

3.3453

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.8176

2.889

2.889

4.5312

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.7389

5.3138

5.3138

2.7885

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.2616

3.5599

3.5599

3.0191

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

42.9

48.8

48.8

0.0

0.0

0.0

48.8

42.9

48.8

0.0

0.0

0.0

48.8

48.8

42.9

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

7.3

0.0

0.0

0.0

0.0

0.0

0.0

7.3
Elastic constants [bcc]

1

2

3

4

5

6

43.9

50.5

50.5

0.0

0.0

0.0

50.5

43.9

50.5

0.0

0.0

0.0

50.5

50.5

43.9

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

9.7

0.0

0.0

0.0

0.0

0.0

0.0

9.7
Elastic constants [hcp]

1

2

3

4

5

6

54.1

44.7

39.9

0.0

0.0

0.0

44.7

54.1

39.9

0.0

0.0

0.0

39.9

39.9

59.3

0.0

0.0

0.0

0.0

0.0

0.0

0.3

0.0

0.0

0.0

0.0

0.0

0.0

0.2

0.0

0.0

0.0

0.0

0.0

0.0

4.9
Elastic constants [sc]

1

2

3

4

5

6

108.2

17.1

17.1

0.0

0.0

0.0

17.1

108.2

17.1

0.0

0.0

0.0

17.1

17.1

108.2

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

23.5

41.2

41.2

0.0

0.0

0.0

41.2

23.5

41.2

0.0

0.0

0.0

41.2

41.2

23.5

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

31.0
Elastic constants [Ga]

1

2

3

4

5

6

96.2

22.1

22.2

0.0

0.0

0.0

22.1

70.9

51.1

0.0

0.0

0.0

22.2

51.1

70.9

0.0

0.0

0.0

0.0

0.0

0.0

10.2

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
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

86.6

30.3

34.7

0.0

0.0

0.0

30.3

71.9

53.4

0.0

0.0

0.0

34.7

53.4

68.1

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

1.1

0.0

0.0

0.0

0.0

0.0

0.0

13.6
Elastic constants [In]

1

2

3

4

5

6

70.1

36.2

47.5

0.0

0.0

0.0

36.2

70.1

47.5

0.0

0.0

0.0

47.5

47.5

53.4

0.0

0.0

0.0

0.0

0.0

0.0

5.7

0.0

0.0

0.0

0.0

0.0

0.0

5.7

0.0

0.0

0.0

0.0

0.0

0.0

8.6
Elastic constants [Sn]

1

2

3

4

5

6

84.8

18.1

36.5

0.0

0.0

0.0

18.1

84.8

36.5

0.0

0.0

0.0

36.5

36.5

72.4

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

45.2

54.2

45.9

0.0

0.0

0.0

54.2

45.2

45.9

0.0

0.0

0.0

45.9

45.9

55.5

0.0

0.0

0.0

0.0

0.0

0.0

4.1

0.0

0.0

0.0

0.0

0.0

0.0

4.1

0.0

0.0

0.0

0.0

0.0

0.0

17.3