polymlp-00019 (Ga-2024-06-05)

Energy distribution

../../../../_images/distribution2413.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred238.png

Equation of state

../../../../_images/polymlp_eos238.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep238.png

Phonon density of states

../../../../_images/polymlp_phonon_dos238.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-236858-[O8]

-2.62731

-2.62771

icsd-639810-[In]

-2.62728

-2.62619

icsd-105489-[FeB]

-2.62722

-2.62805

icsd-248500-[O2(mS4)]

-2.6271

-2.62677

icsd-52914-[ccp-Cu]

-2.62706

-2.63

icsd-157920-[IrV]

-2.627

-2.62911

icsd-168172-[I(Immm)]

-2.62692

-2.62951

icsd-653045-[Se(gamma)]

-2.62683

-2.62727

icsd-57192-[Cs(tP8)]

-2.6268

-2.62708

icsd-108682-[Pr(hP6)]

-2.62655

-2.62607

icsd-42679-[Sb(mP4)]

-2.62601

-2.62534

icsd-43539-[Ga(Cmcm)]

-2.62336

-2.62329

icsd-161381-[K(HP)]

-2.6227

-2.62525

icsd-248474-[Pu(oF8)]

-2.62269

-2.62583

icsd-52916-[La]

-2.62266

-2.62529

icsd-652633-[Sm]

-2.6218

-2.62208

icsd-189786-[Si(oS16)]

-2.6216

-2.62405

icsd-24892-[N2]

-2.6214

-2.62309

icsd-52501-[Te(mP4)]

-2.6196

-2.61966

icsd-104296-[Hg(LT)]

-2.61863

-2.61947

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

-2.61843

-2.62023

icsd-653381-[U]

-2.618

-2.62006

icsd-652876-[hcp-Mg]

-2.61796

-2.62014

icsd-109012-[Li(cI16)]

-2.61769

-2.61914

icsd-30606-[Se(beta)]

-2.61734

-2.61814

icsd-31692-[Pu(mP16)]

-2.61504

-2.61557

icsd-653719-[Bi]

-2.614

-2.61496

icsd-648333-[Pa]

-2.61377

-2.61427

icsd-246446-[Bi(III)]

-2.61376

-2.61417

icsd-52412-[Sc]

-2.61374

-2.61142

icsd-97742-[Sb2Te3]

-2.61366

-2.61265

icsd-194468-[I2]

-2.6128

-2.61106

icsd-609832-[P(black)]

-2.61205

-2.61242

icsd-76156-[bcc-W]

-2.61028

-2.60855

icsd-656457-[Po(hR1)]

-2.61028

-2.61034

icsd-43216-[Sn(tI2)]

-2.61028

-2.60855

icsd-31829-[Graphite(3R)]

-2.61026

-2.61049

icsd-109018-[Cs(HP)]

-2.6097

-2.60934

icsd-189460-[MnP]

-2.60731

-2.60865

icsd-187431-[CaHg2]

-2.60704

-2.60533

icsd-56897-[SmNiSb]

-2.60701

-2.60521

icsd-76041-[U(beta)]

-2.60524

-2.60709

icsd-62747-[B(hR12)]

-2.60524

-2.60885

icsd-642937-[Mn(cP20)]

-2.60505

-2.60647

icsd-653797-[Pu(mS34)]

-2.60469

-2.60579

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

-2.60447

-2.6066

icsd-280872-[Ta(tP30)]

-2.60445

-2.60658

icsd-27249-[CO]

-2.60088

-2.59861

icsd-26482-[N2(cP8)]

-2.60078

-2.59849

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

-2.59992

-2.59925

icsd-37090-[S6]

-2.59681

-2.60351

icsd-28540-[H2]

-2.59559

-2.59815

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

-2.59541

-2.59607

icsd-162242-[Ca(III)]

-2.59525

-2.59652

icsd-2091-[Se3S5]

-2.5937

-2.5952

icsd-108326-[Cr3Si]

-2.59354

-2.59232

icsd-165725-[Co(tP28)]

-2.5912

-2.59109

icsd-182587-[Nickeline-NiAs]

-2.58641

-2.58712

icsd-43251-[S8(Fddd)]

-2.58116

-2.58231

icsd-188336-[(Ca8)xCa2]

-2.58072

-2.58228

icsd-56503-[GaSb]

-2.57972

-2.58145

icsd-236662-[Sn]

-2.57968

-2.58146

icsd-162256-[Ga]

-2.57543

-2.57322

icsd-88815-[Graphite(oS16)]

-2.55576

-2.56143

icsd-181082-[C(P1)]

-2.55447

-2.55452

icsd-109027-[Sr(HP)]

-2.55446

-2.55451

icsd-616526-[As]

-2.55446

-2.55377

icsd-43211-[Po(alpha)]

-2.55444

-2.55451

icsd-644520-[N2(epsilon)]

-2.54922

-2.54998

icsd-165132-[B28]

-2.54187

-2.54383

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

-2.53786

-2.53809

icsd-189436-[B(tP50)]

-2.53769

-2.53872

icsd-31170-[C(P63mc)]

-2.49037

-2.48883

icsd-193439-[Graphite(2H)]

-2.49016

-2.48859

icsd-182732-[BN(P1)]

-2.477

-2.47839

icsd-26463-[S12]

-2.47166

-2.47337

icsd-15535-[O2(hR2)]

-2.44685

-2.44891

icsd-245956-[Ge]

-2.42308

-2.42342

icsd-88820-[Si(HP)]

-2.42296

-2.42364

icsd-173517-[Ge(HP)]

-2.37906

-2.37662

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

-2.34451

-2.34482

icsd-167204-[Ge(hP8)]

-2.34046

-2.34123

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

-2.33398

-2.33299

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

-2.31966

-2.31998

icsd-245950-[Ge(cF136)]

-2.30375

-2.30421

icsd-185973-[C3N2]

-2.22171

-2.22132

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.6939

4.2301

4.2301

4.2301

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.3362

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

38.0674

2.9687

2.9687

4.9876

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1702

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

204.5439

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

19.4691

2.8675

2.8675

2.7341

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.0371

2.8114

8.2487

3.322

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

37.8257

2.9056

2.9056

4.4804

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.9283

5.3251

5.3251

2.7835

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.2307

3.5514

3.5514

3.0313

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

42.4

44.2

44.2

0.0

0.0

0.0

44.2

42.4

44.2

0.0

0.0

0.0

44.2

44.2

42.4

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

7.3

0.0

0.0

0.0

0.0

0.0

0.0

7.3
Elastic constants [bcc]

1

2

3

4

5

6

46.5

55.6

55.6

0.0

0.0

0.0

55.6

46.5

55.6

0.0

0.0

0.0

55.6

55.6

46.5

0.0

0.0

0.0

0.0

0.0

0.0

9.2

0.0

0.0

0.0

0.0

0.0

0.0

9.2

0.0

0.0

0.0

0.0

0.0

0.0

9.2
Elastic constants [hcp]

1

2

3

4

5

6

56.2

45.7

40.8

0.0

0.0

0.0

45.7

56.2

40.8

0.0

0.0

0.0

40.8

40.8

61.9

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

5.5
Elastic constants [sc]

1

2

3

4

5

6

95.8

20.2

20.2

0.0

0.0

0.0

20.2

95.8

20.2

0.0

0.0

0.0

20.2

20.2

95.8

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 [diamond]

1

2

3

4

5

6

20.2

38.4

38.4

0.0

0.0

0.0

38.4

20.2

38.4

0.0

0.0

0.0

38.4

38.4

20.2

0.0

0.0

0.0

0.0

0.0

0.0

34.8

0.0

0.0

0.0

0.0

0.0

0.0

34.8

0.0

0.0

0.0

0.0

0.0

0.0

34.8
Elastic constants [Ga]

1

2

3

4

5

6

90.1

23.7

23.7

0.0

0.0

0.0

23.7

68.0

50.2

0.0

0.0

0.0

23.7

50.2

68.0

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

85.6

31.3

34.8

0.0

0.0

0.0

31.3

61.7

52.2

0.0

0.0

0.0

34.8

52.2

63.3

0.0

0.0

0.0

0.0

0.0

0.0

27.1

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

12.3
Elastic constants [In]

1

2

3

4

5

6

63.2

36.8

47.2

0.0

0.0

0.0

36.8

63.2

47.2

0.0

0.0

0.0

47.2

47.2

50.9

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

4.0
Elastic constants [Sn]

1

2

3

4

5

6

76.5

11.1

37.1

0.0

0.0

0.0

11.1

76.5

37.1

0.0

0.0

0.0

37.1

37.1

74.4

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 [Sn(tI2)]

1

2

3

4

5

6

41.1

55.3

43.5

0.0

0.0

0.0

55.3

41.1

43.5

0.0

0.0

0.0

43.5

43.5

55.3

0.0

0.0

0.0

0.0

0.0

0.0

1.1

0.0

0.0

0.0

0.0

0.0

0.0

1.1

0.0

0.0

0.0

0.0

0.0

0.0

14.9