polymlp-00067 (Ga-2024-06-05)

Energy distribution

../../../../_images/distribution2419.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred244.png

Equation of state

../../../../_images/polymlp_eos244.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep244.png

Phonon density of states

../../../../_images/polymlp_phonon_dos244.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-2.6281

-2.62771

icsd-105489-[FeB]

-2.62803

-2.62805

icsd-639810-[In]

-2.62782

-2.62619

icsd-168172-[I(Immm)]

-2.6277

-2.62951

icsd-57192-[Cs(tP8)]

-2.62765

-2.62708

icsd-248500-[O2(mS4)]

-2.62756

-2.62677

icsd-52914-[ccp-Cu]

-2.62717

-2.63

icsd-157920-[IrV]

-2.62711

-2.62911

icsd-42679-[Sb(mP4)]

-2.62706

-2.62534

icsd-653045-[Se(gamma)]

-2.62692

-2.62727

icsd-108682-[Pr(hP6)]

-2.62663

-2.62607

icsd-248474-[Pu(oF8)]

-2.62378

-2.62583

icsd-43539-[Ga(Cmcm)]

-2.6233

-2.62329

icsd-189786-[Si(oS16)]

-2.62284

-2.62405

icsd-161381-[K(HP)]

-2.62251

-2.62525

icsd-52916-[La]

-2.62247

-2.62529

icsd-652633-[Sm]

-2.62121

-2.62208

icsd-24892-[N2]

-2.62119

-2.62309

icsd-52501-[Te(mP4)]

-2.61923

-2.61966

icsd-109012-[Li(cI16)]

-2.61923

-2.61914

icsd-104296-[Hg(LT)]

-2.6181

-2.61947

icsd-30606-[Se(beta)]

-2.61764

-2.61814

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

-2.61747

-2.62023

icsd-653381-[U]

-2.61684

-2.62006

icsd-652876-[hcp-Mg]

-2.61682

-2.62014

icsd-653719-[Bi]

-2.61458

-2.61496

icsd-31692-[Pu(mP16)]

-2.61412

-2.61557

icsd-246446-[Bi(III)]

-2.61376

-2.61417

icsd-648333-[Pa]

-2.61375

-2.61427

icsd-52412-[Sc]

-2.61371

-2.61142

icsd-97742-[Sb2Te3]

-2.61367

-2.61265

icsd-194468-[I2]

-2.61204

-2.61106

icsd-609832-[P(black)]

-2.61115

-2.61242

icsd-76156-[bcc-W]

-2.61013

-2.60855

icsd-43216-[Sn(tI2)]

-2.61013

-2.60855

icsd-656457-[Po(hR1)]

-2.61013

-2.61034

icsd-31829-[Graphite(3R)]

-2.6101

-2.61049

icsd-109018-[Cs(HP)]

-2.60863

-2.60934

icsd-189460-[MnP]

-2.60737

-2.60865

icsd-187431-[CaHg2]

-2.60641

-2.60533

icsd-56897-[SmNiSb]

-2.60641

-2.60521

icsd-653797-[Pu(mS34)]

-2.60606

-2.60579

icsd-76041-[U(beta)]

-2.60509

-2.60709

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

-2.60419

-2.6066

icsd-280872-[Ta(tP30)]

-2.60418

-2.60658

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

-2.60273

-2.59925

icsd-642937-[Mn(cP20)]

-2.60227

-2.60647

icsd-62747-[B(hR12)]

-2.60188

-2.60885

icsd-27249-[CO]

-2.60074

-2.59861

icsd-26482-[N2(cP8)]

-2.60066

-2.59849

icsd-37090-[S6]

-2.59807

-2.60351

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

-2.59563

-2.59607

icsd-162242-[Ca(III)]

-2.59549

-2.59652

icsd-28540-[H2]

-2.5954

-2.59815

icsd-108326-[Cr3Si]

-2.59386

-2.59232

icsd-2091-[Se3S5]

-2.59344

-2.5952

icsd-165725-[Co(tP28)]

-2.5899

-2.59109

icsd-182587-[Nickeline-NiAs]

-2.58544

-2.58712

icsd-188336-[(Ca8)xCa2]

-2.58107

-2.58228

icsd-43251-[S8(Fddd)]

-2.58073

-2.58231

icsd-56503-[GaSb]

-2.58063

-2.58145

icsd-236662-[Sn]

-2.58058

-2.58146

icsd-162256-[Ga]

-2.57609

-2.57322

icsd-181082-[C(P1)]

-2.55461

-2.55452

icsd-109027-[Sr(HP)]

-2.5546

-2.55451

icsd-616526-[As]

-2.5546

-2.55377

icsd-43211-[Po(alpha)]

-2.55458

-2.55451

icsd-88815-[Graphite(oS16)]

-2.55425

-2.56143

icsd-644520-[N2(epsilon)]

-2.54182

-2.54998

icsd-165132-[B28]

-2.53831

-2.54383

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

-2.53607

-2.53809

icsd-189436-[B(tP50)]

-2.53545

-2.53872

icsd-31170-[C(P63mc)]

-2.4905

-2.48883

icsd-193439-[Graphite(2H)]

-2.48993

-2.48859

icsd-182732-[BN(P1)]

-2.47712

-2.47839

icsd-26463-[S12]

-2.46815

-2.47337

icsd-15535-[O2(hR2)]

-2.44764

-2.44891

icsd-245956-[Ge]

-2.42444

-2.42342

icsd-88820-[Si(HP)]

-2.42427

-2.42364

icsd-173517-[Ge(HP)]

-2.37562

-2.37662

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

-2.34434

-2.34482

icsd-167204-[Ge(hP8)]

-2.34005

-2.34123

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

-2.33492

-2.33299

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

-2.32074

-2.31998

icsd-245950-[Ge(cF136)]

-2.3037

-2.30421

icsd-185973-[C3N2]

-2.22111

-2.22132

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.6494

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

38.3495

3.3723

3.3723

3.3723

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.0202

2.9731

5.1496

4.9653

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1748

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

204.4375

5.891

5.891

5.891

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4647

2.8673

2.8673

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

77.0548

2.8197

8.3479

3.2736

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.8645

2.8967

2.8967

4.5125

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

79.0808

5.3248

5.3248

2.7891

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.2118

3.5472

3.5472

3.0368

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

41.7

47.9

47.9

0.0

0.0

0.0

47.9

41.7

47.9

0.0

0.0

0.0

47.9

47.9

41.7

0.0

0.0

0.0

0.0

0.0

0.0

10.0

0.0

0.0

0.0

0.0

0.0

0.0

10.0

0.0

0.0

0.0

0.0

0.0

0.0

10.0
Elastic constants [bcc]

1

2

3

4

5

6

45.0

56.1

56.1

0.0

0.0

0.0

56.1

45.0

56.1

0.0

0.0

0.0

56.1

56.1

45.0

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

7.6
Elastic constants [hcp]

1

2

3

4

5

6

62.6

54.0

47.8

0.0

0.0

0.0

54.0

62.7

47.8

0.0

0.0

0.0

47.8

47.8

68.9

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

5.1
Elastic constants [sc]

1

2

3

4

5

6

97.4

22.3

22.3

0.0

0.0

0.0

22.3

97.4

22.3

0.0

0.0

0.0

22.3

22.3

97.4

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 [diamond]

1

2

3

4

5

6

28.5

31.1

31.1

0.0

0.0

0.0

31.1

28.5

31.1

0.0

0.0

0.0

31.1

31.1

28.5

0.0

0.0

0.0

0.0

0.0

0.0

31.9

0.0

0.0

0.0

0.0

0.0

0.0

31.9

0.0

0.0

0.0

0.0

0.0

0.0

31.9
Elastic constants [Ga]

1

2

3

4

5

6

105.9

31.7

31.7

0.0

0.0

0.0

31.7

75.9

60.2

0.0

0.0

0.0

31.7

60.2

75.9

0.0

0.0

0.0

0.0

0.0

0.0

7.8

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
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

86.0

39.4

39.7

0.0

0.0

0.0

39.4

76.7

65.7

0.0

0.0

0.0

39.7

65.7

71.5

0.0

0.0

0.0

0.0

0.0

0.0

25.8

0.0

0.0

0.0

0.0

0.0

0.0

6.2

0.0

0.0

0.0

0.0

0.0

0.0

12.1
Elastic constants [In]

1

2

3

4

5

6

71.5

36.9

46.6

0.0

0.0

0.0

36.9

71.5

46.6

0.0

0.0

0.0

46.6

46.6

52.6

0.0

0.0

0.0

0.0

0.0

0.0

8.2

0.0

0.0

0.0

0.0

0.0

0.0

8.2

0.0

0.0

0.0

0.0

0.0

0.0

2.4
Elastic constants [Sn]

1

2

3

4

5

6

79.6

17.2

35.7

0.0

0.0

0.0

17.2

79.6

35.7

0.0

0.0

0.0

35.7

35.7

77.8

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

0.0
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

43.8

62.8

48.0

0.0

0.0

0.0

62.8

43.8

48.0

0.0

0.0

0.0

48.0

48.0

58.6

0.0

0.0

0.0

0.0

0.0

0.0

1.0

0.0

0.0

0.0

0.0

0.0

0.0

1.0

0.0

0.0

0.0

0.0

0.0

0.0

14.2