polymlp-00188 (Ga-2024-06-05)

Energy distribution

../../../../_images/distribution2423.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred248.png

Equation of state

../../../../_images/polymlp_eos248.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep248.png

Phonon density of states

../../../../_images/polymlp_phonon_dos248.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-2.6278

-2.62771

icsd-105489-[FeB]

-2.6278

-2.62805

icsd-168172-[I(Immm)]

-2.62763

-2.62951

icsd-57192-[Cs(tP8)]

-2.6275

-2.62708

icsd-639810-[In]

-2.62748

-2.62619

icsd-248500-[O2(mS4)]

-2.62725

-2.62677

icsd-52914-[ccp-Cu]

-2.62698

-2.63

icsd-157920-[IrV]

-2.62691

-2.62911

icsd-653045-[Se(gamma)]

-2.62678

-2.62727

icsd-42679-[Sb(mP4)]

-2.62674

-2.62534

icsd-108682-[Pr(hP6)]

-2.62657

-2.62607

icsd-248474-[Pu(oF8)]

-2.62515

-2.62583

icsd-161381-[K(HP)]

-2.62317

-2.62525

icsd-52916-[La]

-2.62314

-2.62529

icsd-43539-[Ga(Cmcm)]

-2.62283

-2.62329

icsd-189786-[Si(oS16)]

-2.62278

-2.62405

icsd-24892-[N2]

-2.62203

-2.62309

icsd-652633-[Sm]

-2.62137

-2.62208

icsd-52501-[Te(mP4)]

-2.61895

-2.61966

icsd-104296-[Hg(LT)]

-2.61884

-2.61947

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

-2.61796

-2.62023

icsd-30606-[Se(beta)]

-2.61761

-2.61814

icsd-109012-[Li(cI16)]

-2.61717

-2.61914

icsd-653381-[U]

-2.61712

-2.62006

icsd-652876-[hcp-Mg]

-2.61711

-2.62014

icsd-653719-[Bi]

-2.61519

-2.61496

icsd-31692-[Pu(mP16)]

-2.61359

-2.61557

icsd-246446-[Bi(III)]

-2.61339

-2.61417

icsd-648333-[Pa]

-2.61338

-2.61427

icsd-52412-[Sc]

-2.61334

-2.61142

icsd-97742-[Sb2Te3]

-2.6133

-2.61265

icsd-609832-[P(black)]

-2.61282

-2.61242

icsd-194468-[I2]

-2.61128

-2.61106

icsd-76156-[bcc-W]

-2.61053

-2.60855

icsd-656457-[Po(hR1)]

-2.61053

-2.61034

icsd-43216-[Sn(tI2)]

-2.61053

-2.60855

icsd-31829-[Graphite(3R)]

-2.6105

-2.61049

icsd-109018-[Cs(HP)]

-2.60992

-2.60934

icsd-189460-[MnP]

-2.60762

-2.60865

icsd-62747-[B(hR12)]

-2.6061

-2.60885

icsd-76041-[U(beta)]

-2.6057

-2.60709

icsd-653797-[Pu(mS34)]

-2.60563

-2.60579

icsd-56897-[SmNiSb]

-2.60552

-2.60521

icsd-187431-[CaHg2]

-2.60552

-2.60533

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

-2.60532

-2.6066

icsd-280872-[Ta(tP30)]

-2.60531

-2.60658

icsd-642937-[Mn(cP20)]

-2.60387

-2.60647

icsd-27249-[CO]

-2.59957

-2.59861

icsd-26482-[N2(cP8)]

-2.59953

-2.59849

icsd-37090-[S6]

-2.59906

-2.60351

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

-2.59878

-2.59925

icsd-28540-[H2]

-2.59594

-2.59815

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

-2.59513

-2.59607

icsd-162242-[Ca(III)]

-2.59497

-2.59652

icsd-2091-[Se3S5]

-2.59384

-2.5952

icsd-108326-[Cr3Si]

-2.59367

-2.59232

icsd-165725-[Co(tP28)]

-2.59158

-2.59109

icsd-182587-[Nickeline-NiAs]

-2.5864

-2.58712

icsd-43251-[S8(Fddd)]

-2.58124

-2.58231

icsd-188336-[(Ca8)xCa2]

-2.58108

-2.58228

icsd-56503-[GaSb]

-2.58013

-2.58145

icsd-236662-[Sn]

-2.58007

-2.58146

icsd-162256-[Ga]

-2.57391

-2.57322

icsd-88815-[Graphite(oS16)]

-2.55709

-2.56143

icsd-181082-[C(P1)]

-2.55431

-2.55452

icsd-109027-[Sr(HP)]

-2.55429

-2.55451

icsd-616526-[As]

-2.55429

-2.55377

icsd-43211-[Po(alpha)]

-2.55427

-2.55451

icsd-644520-[N2(epsilon)]

-2.54595

-2.54998

icsd-165132-[B28]

-2.53993

-2.54383

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

-2.53782

-2.53809

icsd-189436-[B(tP50)]

-2.53694

-2.53872

icsd-31170-[C(P63mc)]

-2.49059

-2.48883

icsd-193439-[Graphite(2H)]

-2.49023

-2.48859

icsd-182732-[BN(P1)]

-2.47723

-2.47839

icsd-26463-[S12]

-2.4691

-2.47337

icsd-15535-[O2(hR2)]

-2.4468

-2.44891

icsd-245956-[Ge]

-2.42296

-2.42342

icsd-88820-[Si(HP)]

-2.42286

-2.42364

icsd-173517-[Ge(HP)]

-2.38042

-2.37662

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

-2.34455

-2.34482

icsd-167204-[Ge(hP8)]

-2.33962

-2.34123

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

-2.33398

-2.33299

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

-2.31996

-2.31998

icsd-245950-[Ge(cF136)]

-2.30352

-2.30421

icsd-185973-[C3N2]

-2.22198

-2.22132

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.682

4.2299

4.2299

4.2299

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.338

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

76.0814

2.9785

5.1589

4.9514

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1709

2.7221

2.7221

2.7221

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

204.4536

5.8911

5.8911

5.8911

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

19.4637

2.8671

2.8671

2.734

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.9193

2.8141

8.4366

3.2399

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.8167

2.8884

2.8884

4.5329

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.7345

5.312

5.312

2.7903

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.2682

3.5468

3.5468

3.042

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

46.2

48.9

48.9

0.0

0.0

0.0

48.9

46.2

48.9

0.0

0.0

0.0

48.9

48.9

46.2

0.0

0.0

0.0

0.0

0.0

0.0

8.4

0.0

0.0

0.0

0.0

0.0

0.0

8.4

0.0

0.0

0.0

0.0

0.0

0.0

8.4
Elastic constants [bcc]

1

2

3

4

5

6

39.0

48.1

48.1

0.0

0.0

0.0

48.1

39.0

48.1

0.0

0.0

0.0

48.1

48.1

39.0

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

9.9

0.0

0.0

0.0

0.0

0.0

0.0

9.9
Elastic constants [hcp]

1

2

3

4

5

6

56.9

50.3

46.2

0.0

0.0

0.0

50.3

56.8

46.2

0.0

0.0

0.0

46.2

46.2

61.7

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

4.1
Elastic constants [sc]

1

2

3

4

5

6

105.1

23.8

23.8

0.0

0.0

0.0

23.8

105.1

23.8

0.0

0.0

0.0

23.8

23.8

105.1

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

17.4

31.9

31.9

0.0

0.0

0.0

31.9

17.4

31.9

0.0

0.0

0.0

31.9

31.9

17.4

0.0

0.0

0.0

0.0

0.0

0.0

26.3

0.0

0.0

0.0

0.0

0.0

0.0

26.3

0.0

0.0

0.0

0.0

0.0

0.0

26.3
Elastic constants [Ga]

1

2

3

4

5

6

94.0

24.9

24.9

0.0

0.0

0.0

24.9

70.2

53.2

0.0

0.0

0.0

24.9

53.2

70.3

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

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

85.0

34.3

32.0

0.0

0.0

0.0

34.3

65.6

59.6

0.0

0.0

0.0

32.0

59.6

62.1

0.0

0.0

0.0

0.0

0.0

0.0

29.7

0.0

0.0

0.0

0.0

0.0

0.0

6.4

0.0

0.0

0.0

0.0

0.0

0.0

12.0
Elastic constants [In]

1

2

3

4

5

6

67.2

34.6

47.2

0.0

0.0

0.0

34.6

67.2

47.2

0.0

0.0

0.0

47.2

47.2

55.9

0.0

0.0

0.0

0.0

0.0

0.0

6.8

0.0

0.0

0.0

0.0

0.0

0.0

6.8

0.0

0.0

0.0

0.0

0.0

0.0

4.0
Elastic constants [Sn]

1

2

3

4

5

6

83.4

28.9

34.2

0.0

0.0

0.0

28.9

83.4

34.2

0.0

0.0

0.0

34.2

34.2

69.3

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

45.6

64.7

50.7

0.0

0.0

0.0

64.7

45.6

50.7

0.0

0.0

0.0

50.7

50.7

57.6

0.0

0.0

0.0

0.0

0.0

0.0

1.6

0.0

0.0

0.0

0.0

0.0

0.0

1.6

0.0

0.0

0.0

0.0

0.0

0.0

18.6