polymlp-00253 (Ga-2024-06-05)

Energy distribution

../../../../_images/distribution2425.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred250.png

Equation of state

../../../../_images/polymlp_eos250.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep250.png

Phonon density of states

../../../../_images/polymlp_phonon_dos250.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-2.62781

-2.62771

icsd-105489-[FeB]

-2.6278

-2.62805

icsd-168172-[I(Immm)]

-2.62765

-2.62951

icsd-57192-[Cs(tP8)]

-2.62748

-2.62708

icsd-639810-[In]

-2.62743

-2.62619

icsd-248500-[O2(mS4)]

-2.62716

-2.62677

icsd-52914-[ccp-Cu]

-2.62657

-2.63

icsd-157920-[IrV]

-2.62651

-2.62911

icsd-653045-[Se(gamma)]

-2.62626

-2.62727

icsd-42679-[Sb(mP4)]

-2.62613

-2.62534

icsd-108682-[Pr(hP6)]

-2.62582

-2.62607

icsd-248474-[Pu(oF8)]

-2.6256

-2.62583

icsd-43539-[Ga(Cmcm)]

-2.62455

-2.62329

icsd-189786-[Si(oS16)]

-2.62429

-2.62405

icsd-161381-[K(HP)]

-2.6238

-2.62525

icsd-52916-[La]

-2.62374

-2.62529

icsd-24892-[N2]

-2.62248

-2.62309

icsd-652633-[Sm]

-2.62155

-2.62208

icsd-104296-[Hg(LT)]

-2.62005

-2.61947

icsd-52501-[Te(mP4)]

-2.61956

-2.61966

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

-2.61877

-2.62023

icsd-109012-[Li(cI16)]

-2.61869

-2.61914

icsd-30606-[Se(beta)]

-2.61801

-2.61814

icsd-652876-[hcp-Mg]

-2.61698

-2.62014

icsd-653381-[U]

-2.61697

-2.62006

icsd-31692-[Pu(mP16)]

-2.61501

-2.61557

icsd-653719-[Bi]

-2.61466

-2.61496

icsd-609832-[P(black)]

-2.61353

-2.61242

icsd-648333-[Pa]

-2.61295

-2.61427

icsd-246446-[Bi(III)]

-2.61293

-2.61417

icsd-52412-[Sc]

-2.61289

-2.61142

icsd-97742-[Sb2Te3]

-2.61275

-2.61265

icsd-194468-[I2]

-2.61233

-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)]

-2.61028

-2.60934

icsd-62747-[B(hR12)]

-2.60869

-2.60885

icsd-189460-[MnP]

-2.60779

-2.60865

icsd-76041-[U(beta)]

-2.60609

-2.60709

icsd-187431-[CaHg2]

-2.60579

-2.60533

icsd-280872-[Ta(tP30)]

-2.60579

-2.60658

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

-2.60579

-2.6066

icsd-56897-[SmNiSb]

-2.60578

-2.60521

icsd-642937-[Mn(cP20)]

-2.60523

-2.60647

icsd-653797-[Pu(mS34)]

-2.60486

-2.60579

icsd-37090-[S6]

-2.6028

-2.60351

icsd-27249-[CO]

-2.59953

-2.59861

icsd-26482-[N2(cP8)]

-2.5995

-2.59849

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

-2.59843

-2.59925

icsd-28540-[H2]

-2.59734

-2.59815

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

-2.59495

-2.59607

icsd-162242-[Ca(III)]

-2.59477

-2.59652

icsd-2091-[Se3S5]

-2.59467

-2.5952

icsd-108326-[Cr3Si]

-2.59266

-2.59232

icsd-165725-[Co(tP28)]

-2.59116

-2.59109

icsd-182587-[Nickeline-NiAs]

-2.58639

-2.58712

icsd-43251-[S8(Fddd)]

-2.58149

-2.58231

icsd-56503-[GaSb]

-2.58041

-2.58145

icsd-236662-[Sn]

-2.58036

-2.58146

icsd-188336-[(Ca8)xCa2]

-2.58035

-2.58228

icsd-162256-[Ga]

-2.57346

-2.57322

icsd-88815-[Graphite(oS16)]

-2.56006

-2.56143

icsd-181082-[C(P1)]

-2.55448

-2.55452

icsd-616526-[As]

-2.55447

-2.55377

icsd-109027-[Sr(HP)]

-2.55447

-2.55451

icsd-43211-[Po(alpha)]

-2.55446

-2.55451

icsd-644520-[N2(epsilon)]

-2.55036

-2.54998

icsd-165132-[B28]

-2.54395

-2.54383

icsd-189436-[B(tP50)]

-2.53809

-2.53872

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

-2.53799

-2.53809

icsd-31170-[C(P63mc)]

-2.49046

-2.48883

icsd-193439-[Graphite(2H)]

-2.49016

-2.48859

icsd-182732-[BN(P1)]

-2.47728

-2.47839

icsd-26463-[S12]

-2.47337

-2.47337

icsd-15535-[O2(hR2)]

-2.44683

-2.44891

icsd-245956-[Ge]

-2.42262

-2.42342

icsd-88820-[Si(HP)]

-2.4225

-2.42364

icsd-173517-[Ge(HP)]

-2.37713

-2.37662

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

-2.34451

-2.34482

icsd-167204-[Ge(hP8)]

-2.34189

-2.34123

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

-2.3339

-2.33299

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

-2.31956

-2.31998

icsd-245950-[Ge(cF136)]

-2.30365

-2.30421

icsd-185973-[C3N2]

-2.22148

-2.22132

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.7152

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

38.3375

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

38.1176

2.9786

2.9786

4.961

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1775

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

204.5307

5.8919

5.8919

5.8919

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4639

2.8669

2.8669

2.7345

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.8692

2.8158

8.1322

3.357

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.8222

2.8887

2.8887

4.5325

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.7465

5.3136

5.3136

2.789

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.258

3.5589

3.5589

3.0206

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

41.9

48.5

48.5

0.0

0.0

0.0

48.5

41.9

48.5

0.0

0.0

0.0

48.5

48.5

41.9

0.0

0.0

0.0

0.0

0.0

0.0

7.2

0.0

0.0

0.0

0.0

0.0

0.0

7.2

0.0

0.0

0.0

0.0

0.0

0.0

7.2
Elastic constants [bcc]

1

2

3

4

5

6

46.4

51.1

51.1

0.0

0.0

0.0

51.1

46.4

51.1

0.0

0.0

0.0

51.1

51.1

46.4

0.0

0.0

0.0

0.0

0.0

0.0

10.1

0.0

0.0

0.0

0.0

0.0

0.0

10.1

0.0

0.0

0.0

0.0

0.0

0.0

10.1
Elastic constants [hcp]

1

2

3

4

5

6

53.9

43.3

40.0

0.0

0.0

0.0

43.3

53.9

40.0

0.0

0.0

0.0

40.0

40.0

57.3

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

0.4

0.0

0.0

0.0

0.0

0.0

0.0

5.5
Elastic constants [sc]

1

2

3

4

5

6

108.7

16.6

16.6

0.0

0.0

0.0

16.6

108.7

16.6

0.0

0.0

0.0

16.6

16.6

108.7

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

22.9

41.5

41.5

0.0

0.0

0.0

41.5

22.9

41.5

0.0

0.0

0.0

41.5

41.5

22.9

0.0

0.0

0.0

0.0

0.0

0.0

30.8

0.0

0.0

0.0

0.0

0.0

0.0

30.8

0.0

0.0

0.0

0.0

0.0

0.0

30.8
Elastic constants [Ga]

1

2

3

4

5

6

95.6

23.0

23.0

0.0

0.0

0.0

23.0

69.9

48.5

0.0

0.0

0.0

23.0

48.5

69.8

0.0

0.0

0.0

0.0

0.0

0.0

11.4

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
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

85.2

32.1

37.8

0.0

0.0

0.0

32.1

73.3

52.6

0.0

0.0

0.0

37.8

52.6

69.7

0.0

0.0

0.0

0.0

0.0

0.0

29.2

0.0

0.0

0.0

0.0

0.0

0.0

0.9

0.0

0.0

0.0

0.0

0.0

0.0

15.3
Elastic constants [In]

1

2

3

4

5

6

71.7

36.0

47.8

0.0

0.0

0.0

36.0

71.7

47.8

0.0

0.0

0.0

47.8

47.8

52.7

0.0

0.0

0.0

0.0

0.0

0.0

5.9

0.0

0.0

0.0

0.0

0.0

0.0

5.9

0.0

0.0

0.0

0.0

0.0

0.0

8.4
Elastic constants [Sn]

1

2

3

4

5

6

82.2

20.2

35.6

0.0

0.0

0.0

20.2

82.2

35.6

0.0

0.0

0.0

35.6

35.6

70.7

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 [Sn(tI2)]

1

2

3

4

5

6

45.8

54.1

45.7

0.0

0.0

0.0

54.1

45.8

45.7

0.0

0.0

0.0

45.7

45.7

56.1

0.0

0.0

0.0

0.0

0.0

0.0

3.7

0.0

0.0

0.0

0.0

0.0

0.0

3.7

0.0

0.0

0.0

0.0

0.0

0.0

17.3