polymlp-00164 (Ga-2024-06-05)

Energy distribution

../../../../_images/distribution2421.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred246.png

Equation of state

../../../../_images/polymlp_eos246.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep246.png

Phonon density of states

../../../../_images/polymlp_phonon_dos246.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-105489-[FeB]

-2.6278

-2.62805

icsd-236858-[O8]

-2.62778

-2.62771

icsd-168172-[I(Immm)]

-2.62765

-2.62951

icsd-57192-[Cs(tP8)]

-2.62751

-2.62708

icsd-639810-[In]

-2.62734

-2.62619

icsd-248500-[O2(mS4)]

-2.62708

-2.62677

icsd-52914-[ccp-Cu]

-2.62671

-2.63

icsd-157920-[IrV]

-2.62665

-2.62911

icsd-653045-[Se(gamma)]

-2.62649

-2.62727

icsd-42679-[Sb(mP4)]

-2.62627

-2.62534

icsd-108682-[Pr(hP6)]

-2.62614

-2.62607

icsd-248474-[Pu(oF8)]

-2.62554

-2.62583

icsd-43539-[Ga(Cmcm)]

-2.62422

-2.62329

icsd-161381-[K(HP)]

-2.62366

-2.62525

icsd-52916-[La]

-2.62361

-2.62529

icsd-189786-[Si(oS16)]

-2.62333

-2.62405

icsd-24892-[N2]

-2.62259

-2.62309

icsd-652633-[Sm]

-2.6215

-2.62208

icsd-104296-[Hg(LT)]

-2.61932

-2.61947

icsd-52501-[Te(mP4)]

-2.61918

-2.61966

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

-2.61847

-2.62023

icsd-30606-[Se(beta)]

-2.61822

-2.61814

icsd-109012-[Li(cI16)]

-2.61804

-2.61914

icsd-652876-[hcp-Mg]

-2.61657

-2.62014

icsd-653381-[U]

-2.61656

-2.62006

icsd-653719-[Bi]

-2.61486

-2.61496

icsd-31692-[Pu(mP16)]

-2.61454

-2.61557

icsd-609832-[P(black)]

-2.61347

-2.61242

icsd-648333-[Pa]

-2.613

-2.61427

icsd-246446-[Bi(III)]

-2.61299

-2.61417

icsd-52412-[Sc]

-2.61296

-2.61142

icsd-97742-[Sb2Te3]

-2.61288

-2.61265

icsd-194468-[I2]

-2.61122

-2.61106

icsd-76156-[bcc-W]

-2.61067

-2.60855

icsd-656457-[Po(hR1)]

-2.61067

-2.61034

icsd-43216-[Sn(tI2)]

-2.61066

-2.60855

icsd-31829-[Graphite(3R)]

-2.61064

-2.61049

icsd-109018-[Cs(HP)]

-2.61018

-2.60934

icsd-189460-[MnP]

-2.60768

-2.60865

icsd-62747-[B(hR12)]

-2.60681

-2.60885

icsd-76041-[U(beta)]

-2.6061

-2.60709

icsd-187431-[CaHg2]

-2.60588

-2.60533

icsd-56897-[SmNiSb]

-2.60587

-2.60521

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

-2.60576

-2.6066

icsd-280872-[Ta(tP30)]

-2.60573

-2.60658

icsd-653797-[Pu(mS34)]

-2.60539

-2.60579

icsd-642937-[Mn(cP20)]

-2.60426

-2.60647

icsd-37090-[S6]

-2.60029

-2.60351

icsd-27249-[CO]

-2.59963

-2.59861

icsd-26482-[N2(cP8)]

-2.5996

-2.59849

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

-2.59871

-2.59925

icsd-28540-[H2]

-2.59697

-2.59815

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

-2.59504

-2.59607

icsd-162242-[Ca(III)]

-2.59487

-2.59652

icsd-2091-[Se3S5]

-2.59409

-2.5952

icsd-108326-[Cr3Si]

-2.59267

-2.59232

icsd-165725-[Co(tP28)]

-2.5914

-2.59109

icsd-182587-[Nickeline-NiAs]

-2.58637

-2.58712

icsd-43251-[S8(Fddd)]

-2.58134

-2.58231

icsd-188336-[(Ca8)xCa2]

-2.58047

-2.58228

icsd-56503-[GaSb]

-2.58031

-2.58145

icsd-236662-[Sn]

-2.58025

-2.58146

icsd-162256-[Ga]

-2.5734

-2.57322

icsd-88815-[Graphite(oS16)]

-2.55958

-2.56143

icsd-181082-[C(P1)]

-2.55441

-2.55452

icsd-616526-[As]

-2.5544

-2.55377

icsd-109027-[Sr(HP)]

-2.5544

-2.55451

icsd-43211-[Po(alpha)]

-2.55439

-2.55451

icsd-644520-[N2(epsilon)]

-2.55013

-2.54998

icsd-165132-[B28]

-2.54346

-2.54383

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

-2.53808

-2.53809

icsd-189436-[B(tP50)]

-2.53804

-2.53872

icsd-31170-[C(P63mc)]

-2.49043

-2.48883

icsd-193439-[Graphite(2H)]

-2.49011

-2.48859

icsd-182732-[BN(P1)]

-2.47718

-2.47839

icsd-26463-[S12]

-2.47316

-2.47337

icsd-15535-[O2(hR2)]

-2.44687

-2.44891

icsd-245956-[Ge]

-2.42263

-2.42342

icsd-88820-[Si(HP)]

-2.42252

-2.42364

icsd-173517-[Ge(HP)]

-2.37774

-2.37662

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

-2.3446

-2.34482

icsd-167204-[Ge(hP8)]

-2.34124

-2.34123

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

-2.3339

-2.33299

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

-2.31965

-2.31998

icsd-245950-[Ge(cF136)]

-2.30364

-2.30421

icsd-185973-[C3N2]

-2.22141

-2.22132

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.698

4.2302

4.2302

4.2302

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.3343

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

38.1047

2.9791

2.9791

4.9578

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1763

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

204.5471

5.892

5.892

5.892

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.464

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

76.9002

2.8181

8.1739

3.3385

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.8136

2.885

2.885

4.5431

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.7717

5.3148

5.3148

2.7886

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.2627

3.5574

3.5574

3.0236

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

43.5

46.6

46.6

0.0

0.0

0.0

46.6

43.5

46.6

0.0

0.0

0.0

46.6

46.6

43.5

0.0

0.0

0.0

0.0

0.0

0.0

7.0

0.0

0.0

0.0

0.0

0.0

0.0

7.0

0.0

0.0

0.0

0.0

0.0

0.0

7.0
Elastic constants [bcc]

1

2

3

4

5

6

45.8

51.6

51.6

0.0

0.0

0.0

51.6

45.8

51.6

0.0

0.0

0.0

51.6

51.6

45.8

0.0

0.0

0.0

0.0

0.0

0.0

10.6

0.0

0.0

0.0

0.0

0.0

0.0

10.6

0.0

0.0

0.0

0.0

0.0

0.0

10.6
Elastic constants [hcp]

1

2

3

4

5

6

52.5

47.0

43.7

0.0

0.0

0.0

47.0

52.5

43.7

0.0

0.0

0.0

43.7

43.7

63.4

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

3.7
Elastic constants [sc]

1

2

3

4

5

6

105.6

16.4

16.4

0.0

0.0

0.0

16.4

105.6

16.4

0.0

0.0

0.0

16.4

16.4

105.6

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

24.0

40.9

40.9

0.0

0.0

0.0

40.9

24.0

40.9

0.0

0.0

0.0

40.9

40.9

24.0

0.0

0.0

0.0

0.0

0.0

0.0

30.7

0.0

0.0

0.0

0.0

0.0

0.0

30.7

0.0

0.0

0.0

0.0

0.0

0.0

30.7
Elastic constants [Ga]

1

2

3

4

5

6

93.7

21.0

21.0

0.0

0.0

0.0

21.0

71.4

51.1

0.0

0.0

0.0

21.0

51.1

71.5

0.0

0.0

0.0

0.0

0.0

0.0

8.7

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
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

88.2

27.5

33.0

0.0

0.0

0.0

27.5

62.2

49.8

0.0

0.0

0.0

33.0

49.8

61.8

0.0

0.0

0.0

0.0

0.0

0.0

28.2

0.0

0.0

0.0

0.0

0.0

0.0

5.2

0.0

0.0

0.0

0.0

0.0

0.0

16.0
Elastic constants [In]

1

2

3

4

5

6

68.6

36.9

45.6

0.0

0.0

0.0

36.9

68.6

45.6

0.0

0.0

0.0

45.6

45.6

54.4

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

7.0
Elastic constants [Sn]

1

2

3

4

5

6

87.0

24.9

36.2

0.0

0.0

0.0

24.9

87.0

36.2

0.0

0.0

0.0

36.2

36.2

75.3

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

43.4

56.4

47.7

0.0

0.0

0.0

56.4

43.4

47.7

0.0

0.0

0.0

47.7

47.7

50.7

0.0

0.0

0.0

0.0

0.0

0.0

1.7

0.0

0.0

0.0

0.0

0.0

0.0

1.7

0.0

0.0

0.0

0.0

0.0

0.0

18.9