polymlp-00048 (Ga-2024-06-05)

Energy distribution

../../../../_images/distribution2417.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred242.png

Equation of state

../../../../_images/polymlp_eos242.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep242.png

Phonon density of states

../../../../_images/polymlp_phonon_dos242.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-2.62777

-2.62771

icsd-105489-[FeB]

-2.62776

-2.62805

icsd-168172-[I(Immm)]

-2.62758

-2.62951

icsd-639810-[In]

-2.62747

-2.62619

icsd-57192-[Cs(tP8)]

-2.62742

-2.62708

icsd-248500-[O2(mS4)]

-2.62726

-2.62677

icsd-52914-[ccp-Cu]

-2.62699

-2.63

icsd-157920-[IrV]

-2.62693

-2.62911

icsd-653045-[Se(gamma)]

-2.62678

-2.62727

icsd-108682-[Pr(hP6)]

-2.62648

-2.62607

icsd-42679-[Sb(mP4)]

-2.62646

-2.62534

icsd-248474-[Pu(oF8)]

-2.6254

-2.62583

icsd-43539-[Ga(Cmcm)]

-2.62438

-2.62329

icsd-189786-[Si(oS16)]

-2.62342

-2.62405

icsd-161381-[K(HP)]

-2.62298

-2.62525

icsd-52916-[La]

-2.62293

-2.62529

icsd-24892-[N2]

-2.62225

-2.62309

icsd-652633-[Sm]

-2.62164

-2.62208

icsd-104296-[Hg(LT)]

-2.61959

-2.61947

icsd-52501-[Te(mP4)]

-2.6191

-2.61966

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

-2.61847

-2.62023

icsd-30606-[Se(beta)]

-2.61809

-2.61814

icsd-109012-[Li(cI16)]

-2.61766

-2.61914

icsd-653381-[U]

-2.6171

-2.62006

icsd-652876-[hcp-Mg]

-2.61706

-2.62014

icsd-31692-[Pu(mP16)]

-2.61476

-2.61557

icsd-653719-[Bi]

-2.61451

-2.61496

icsd-609832-[P(black)]

-2.61325

-2.61242

icsd-648333-[Pa]

-2.61304

-2.61427

icsd-246446-[Bi(III)]

-2.61304

-2.61417

icsd-52412-[Sc]

-2.613

-2.61142

icsd-97742-[Sb2Te3]

-2.61294

-2.61265

icsd-194468-[I2]

-2.61154

-2.61106

icsd-76156-[bcc-W]

-2.61074

-2.60855

icsd-656457-[Po(hR1)]

-2.61074

-2.61034

icsd-43216-[Sn(tI2)]

-2.61074

-2.60855

icsd-31829-[Graphite(3R)]

-2.61072

-2.61049

icsd-109018-[Cs(HP)]

-2.60992

-2.60934

icsd-189460-[MnP]

-2.60739

-2.60865

icsd-62747-[B(hR12)]

-2.60722

-2.60885

icsd-187431-[CaHg2]

-2.60596

-2.60533

icsd-56897-[SmNiSb]

-2.60595

-2.60521

icsd-653797-[Pu(mS34)]

-2.60568

-2.60579

icsd-76041-[U(beta)]

-2.60559

-2.60709

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

-2.60507

-2.6066

icsd-280872-[Ta(tP30)]

-2.60504

-2.60658

icsd-642937-[Mn(cP20)]

-2.60365

-2.60647

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

-2.60045

-2.59925

icsd-37090-[S6]

-2.60036

-2.60351

icsd-27249-[CO]

-2.59986

-2.59861

icsd-26482-[N2(cP8)]

-2.59982

-2.59849

icsd-28540-[H2]

-2.59616

-2.59815

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

-2.59543

-2.59607

icsd-162242-[Ca(III)]

-2.59527

-2.59652

icsd-2091-[Se3S5]

-2.59421

-2.5952

icsd-108326-[Cr3Si]

-2.59295

-2.59232

icsd-165725-[Co(tP28)]

-2.59073

-2.59109

icsd-182587-[Nickeline-NiAs]

-2.58629

-2.58712

icsd-43251-[S8(Fddd)]

-2.58133

-2.58231

icsd-188336-[(Ca8)xCa2]

-2.58054

-2.58228

icsd-56503-[GaSb]

-2.57996

-2.58145

icsd-236662-[Sn]

-2.5799

-2.58146

icsd-162256-[Ga]

-2.57397

-2.57322

icsd-88815-[Graphite(oS16)]

-2.55744

-2.56143

icsd-181082-[C(P1)]

-2.55438

-2.55452

icsd-616526-[As]

-2.55437

-2.55377

icsd-109027-[Sr(HP)]

-2.55437

-2.55451

icsd-43211-[Po(alpha)]

-2.55435

-2.55451

icsd-644520-[N2(epsilon)]

-2.54985

-2.54998

icsd-165132-[B28]

-2.54254

-2.54383

icsd-189436-[B(tP50)]

-2.53789

-2.53872

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

-2.53783

-2.53809

icsd-31170-[C(P63mc)]

-2.49043

-2.48883

icsd-193439-[Graphite(2H)]

-2.49019

-2.48859

icsd-182732-[BN(P1)]

-2.47712

-2.47839

icsd-26463-[S12]

-2.47266

-2.47337

icsd-15535-[O2(hR2)]

-2.44685

-2.44891

icsd-245956-[Ge]

-2.42293

-2.42342

icsd-88820-[Si(HP)]

-2.4228

-2.42364

icsd-173517-[Ge(HP)]

-2.37734

-2.37662

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

-2.34455

-2.34482

icsd-167204-[Ge(hP8)]

-2.34108

-2.34123

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

-2.33393

-2.33299

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

-2.31965

-2.31998

icsd-245950-[Ge(cF136)]

-2.30365

-2.30421

icsd-185973-[C3N2]

-2.22162

-2.22132

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.7291

4.2308

4.2308

4.2308

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.3408

3.372

3.372

3.372

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.0619

2.9738

2.9738

4.9698

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1746

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

204.508

5.8916

5.8916

5.8916

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4603

2.867

2.867

2.7338

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.9412

2.8174

8.1762

3.34

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.8166

2.8895

2.8895

4.5293

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.8062

5.3159

5.3159

2.7887

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.2409

3.5505

3.5505

3.0335

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

41.1

44.9

44.9

0.0

0.0

0.0

44.9

41.1

44.9

0.0

0.0

0.0

44.9

44.9

41.1

0.0

0.0

0.0

0.0

0.0

0.0

6.9

0.0

0.0

0.0

0.0

0.0

0.0

6.9

0.0

0.0

0.0

0.0

0.0

0.0

6.9
Elastic constants [bcc]

1

2

3

4

5

6

45.1

51.7

51.7

0.0

0.0

0.0

51.7

45.1

51.7

0.0

0.0

0.0

51.7

51.7

45.1

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

8.5

0.0

0.0

0.0

0.0

0.0

0.0

8.5
Elastic constants [hcp]

1

2

3

4

5

6

57.3

48.1

41.4

0.0

0.0

0.0

48.1

57.4

41.4

0.0

0.0

0.0

41.4

41.4

65.2

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

5.1
Elastic constants [sc]

1

2

3

4

5

6

98.2

18.3

18.3

0.0

0.0

0.0

18.3

98.2

18.3

0.0

0.0

0.0

18.3

18.3

98.2

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

20.9

41.4

41.4

0.0

0.0

0.0

41.4

20.9

41.4

0.0

0.0

0.0

41.4

41.4

20.9

0.0

0.0

0.0

0.0

0.0

0.0

34.2

0.0

0.0

0.0

0.0

0.0

0.0

34.2

0.0

0.0

0.0

0.0

0.0

0.0

34.2
Elastic constants [Ga]

1

2

3

4

5

6

91.2

22.7

22.7

0.0

0.0

0.0

22.7

72.6

52.6

0.0

0.0

0.0

22.7

52.6

72.6

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

85.9

31.1

33.8

0.0

0.0

0.0

31.1

73.8

53.8

0.0

0.0

0.0

33.8

53.8

66.2

0.0

0.0

0.0

0.0

0.0

0.0

28.3

0.0

0.0

0.0

0.0

0.0

0.0

5.8

0.0

0.0

0.0

0.0

0.0

0.0

15.1
Elastic constants [In]

1

2

3

4

5

6

66.9

37.2

47.1

0.0

0.0

0.0

37.2

66.9

47.1

0.0

0.0

0.0

47.1

47.1

54.0

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

5.5
Elastic constants [Sn]

1

2

3

4

5

6

77.1

15.5

33.8

0.0

0.0

0.0

15.5

77.1

33.8

0.0

0.0

0.0

33.8

33.8

78.0

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

0.0
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

44.4

58.4

48.1

0.0

0.0

0.0

58.4

44.4

48.1

0.0

0.0

0.0

48.1

48.1

56.4

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

16.3