polymlp-00038 (Ga-2024-06-05)

Energy distribution

../../../../_images/distribution2416.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred241.png

Equation of state

../../../../_images/polymlp_eos241.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep241.png

Phonon density of states

../../../../_images/polymlp_phonon_dos241.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-2.62799

-2.63

icsd-157920-[IrV]

-2.62789

-2.62911

icsd-639810-[In]

-2.62785

-2.62619

icsd-248500-[O2(mS4)]

-2.62768

-2.62677

icsd-653045-[Se(gamma)]

-2.62761

-2.62727

icsd-236858-[O8]

-2.6275

-2.62771

icsd-105489-[FeB]

-2.62728

-2.62805

icsd-108682-[Pr(hP6)]

-2.62718

-2.62607

icsd-168172-[I(Immm)]

-2.62676

-2.62951

icsd-57192-[Cs(tP8)]

-2.62667

-2.62708

icsd-42679-[Sb(mP4)]

-2.62593

-2.62534

icsd-161381-[K(HP)]

-2.6228

-2.62525

icsd-52916-[La]

-2.62274

-2.62529

icsd-652633-[Sm]

-2.62192

-2.62208

icsd-24892-[N2]

-2.62109

-2.62309

icsd-43539-[Ga(Cmcm)]

-2.62075

-2.62329

icsd-248474-[Pu(oF8)]

-2.62058

-2.62583

icsd-189786-[Si(oS16)]

-2.61958

-2.62405

icsd-109012-[Li(cI16)]

-2.61725

-2.61914

icsd-52501-[Te(mP4)]

-2.61718

-2.61966

icsd-653381-[U]

-2.61694

-2.62006

icsd-30606-[Se(beta)]

-2.61688

-2.61814

icsd-652876-[hcp-Mg]

-2.61682

-2.62014

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

-2.61618

-2.62023

icsd-104296-[Hg(LT)]

-2.61595

-2.61947

icsd-648333-[Pa]

-2.61506

-2.61427

icsd-52412-[Sc]

-2.61503

-2.61142

icsd-246446-[Bi(III)]

-2.61502

-2.61417

icsd-97742-[Sb2Te3]

-2.61485

-2.61265

icsd-31692-[Pu(mP16)]

-2.61438

-2.61557

icsd-653719-[Bi]

-2.61421

-2.61496

icsd-194468-[I2]

-2.61399

-2.61106

icsd-43216-[Sn(tI2)]

-2.60971

-2.60855

icsd-76156-[bcc-W]

-2.60971

-2.60855

icsd-656457-[Po(hR1)]

-2.60971

-2.61034

icsd-31829-[Graphite(3R)]

-2.60968

-2.61049

icsd-609832-[P(black)]

-2.60916

-2.61242

icsd-187431-[CaHg2]

-2.60854

-2.60533

icsd-56897-[SmNiSb]

-2.60851

-2.60521

icsd-189460-[MnP]

-2.60725

-2.60865

icsd-109018-[Cs(HP)]

-2.60666

-2.60934

icsd-76041-[U(beta)]

-2.60518

-2.60709

icsd-653797-[Pu(mS34)]

-2.60494

-2.60579

icsd-642937-[Mn(cP20)]

-2.60459

-2.60647

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

-2.60428

-2.6066

icsd-280872-[Ta(tP30)]

-2.60425

-2.60658

icsd-27249-[CO]

-2.60147

-2.59861

icsd-26482-[N2(cP8)]

-2.60125

-2.59849

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

-2.60067

-2.59925

icsd-62747-[B(hR12)]

-2.59716

-2.60885

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

-2.59594

-2.59607

icsd-162242-[Ca(III)]

-2.59582

-2.59652

icsd-37090-[S6]

-2.59467

-2.60351

icsd-108326-[Cr3Si]

-2.5944

-2.59232

icsd-2091-[Se3S5]

-2.59305

-2.5952

icsd-28540-[H2]

-2.59195

-2.59815

icsd-165725-[Co(tP28)]

-2.59129

-2.59109

icsd-182587-[Nickeline-NiAs]

-2.58571

-2.58712

icsd-188336-[(Ca8)xCa2]

-2.58098

-2.58228

icsd-43251-[S8(Fddd)]

-2.5805

-2.58231

icsd-162256-[Ga]

-2.57967

-2.57322

icsd-56503-[GaSb]

-2.57919

-2.58145

icsd-236662-[Sn]

-2.57911

-2.58146

icsd-181082-[C(P1)]

-2.5544

-2.55452

icsd-616526-[As]

-2.5544

-2.55377

icsd-109027-[Sr(HP)]

-2.55439

-2.55451

icsd-43211-[Po(alpha)]

-2.55438

-2.55451

icsd-88815-[Graphite(oS16)]

-2.54856

-2.56143

icsd-644520-[N2(epsilon)]

-2.53984

-2.54998

icsd-165132-[B28]

-2.53738

-2.54383

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

-2.53659

-2.53809

icsd-189436-[B(tP50)]

-2.53408

-2.53872

icsd-31170-[C(P63mc)]

-2.48993

-2.48883

icsd-193439-[Graphite(2H)]

-2.48946

-2.48859

icsd-182732-[BN(P1)]

-2.47734

-2.47839

icsd-26463-[S12]

-2.46316

-2.47337

icsd-15535-[O2(hR2)]

-2.44754

-2.44891

icsd-245956-[Ge]

-2.42645

-2.42342

icsd-88820-[Si(HP)]

-2.42633

-2.42364

icsd-173517-[Ge(HP)]

-2.3764

-2.37662

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

-2.3429

-2.34482

icsd-167204-[Ge(hP8)]

-2.33905

-2.34123

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

-2.3356

-2.33299

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

-2.32135

-2.31998

icsd-245950-[Ge(cF136)]

-2.30389

-2.30421

icsd-185973-[C3N2]

-2.22188

-2.22132

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.7155

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

38.3569

3.3725

3.3725

3.3725

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.9735

2.9596

5.1262

5.0076

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.1823

2.7226

2.7226

2.7226

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

204.7487

5.894

5.894

5.894

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.2105

3.5641

3.5641

3.008

90.0

90.0

90.0
Lattice constants [Ga(Cmcm)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.5185

2.8043

9.1073

2.9961

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.7154

4.2305

4.2305

4.2305

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

79.1369

5.3201

5.3201

2.7961

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

38.2105

3.5641

3.5641

3.008

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

49.1

48.7

48.7

0.0

0.0

0.0

48.7

49.1

48.7

0.0

0.0

0.0

48.7

48.7

49.1

0.0

0.0

0.0

0.0

0.0

0.0

11.8

0.0

0.0

0.0

0.0

0.0

0.0

11.8

0.0

0.0

0.0

0.0

0.0

0.0

11.8
Elastic constants [bcc]

1

2

3

4

5

6

49.5

61.0

61.0

0.0

0.0

0.0

61.0

49.5

61.0

0.0

0.0

0.0

61.0

61.0

49.5

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

6.8
Elastic constants [hcp]

1

2

3

4

5

6

59.7

49.9

42.0

0.0

0.0

0.0

49.9

59.7

42.0

0.0

0.0

0.0

42.0

42.0

65.7

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

5.2
Elastic constants [sc]

1

2

3

4

5

6

93.6

28.0

28.0

0.0

0.0

0.0

28.0

93.6

28.0

0.0

0.0

0.0

28.0

28.0

93.6

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

19.1

28.6

28.6

0.0

0.0

0.0

28.6

19.1

28.6

0.0

0.0

0.0

28.6

28.6

19.1

0.0

0.0

0.0

0.0

0.0

0.0

32.3

0.0

0.0

0.0

0.0

0.0

0.0

32.3

0.0

0.0

0.0

0.0

0.0

0.0

32.3
Elastic constants [Ga]

1

2

3

4

5

6

63.4

36.6

44.1

0.0

0.0

0.0

36.6

63.4

44.1

0.0

0.0

0.0

44.1

44.1

57.9

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

0.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

86.2

41.6

36.6

0.0

0.0

0.0

41.6

61.5

56.1

0.0

0.0

0.0

36.6

56.1

60.3

0.0

0.0

0.0

0.0

0.0

0.0

11.6

0.0

0.0

0.0

0.0

0.0

0.0

3.2

0.0

0.0

0.0

0.0

0.0

0.0

8.7
Elastic constants [In]

1

2

3

4

5

6

60.9

38.7

48.8

0.0

0.0

0.0

38.7

60.9

48.8

0.0

0.0

0.0

48.8

48.8

49.1

0.0

0.0

0.0

0.0

0.0

0.0

11.7

0.0

0.0

0.0

0.0

0.0

0.0

11.7

0.0

0.0

0.0

0.0

0.0

0.0

1.0
Elastic constants [Sn]

1

2

3

4

5

6

76.0

16.1

34.1

0.0

0.0

0.0

16.1

76.0

34.1

0.0

0.0

0.0

34.1

34.1

75.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

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

56.1

44.1

0.0

0.0

0.0

56.1

43.8

44.1

0.0

0.0

0.0

44.1

44.1

57.9

0.0

0.0

0.0

0.0

0.0

0.0

0.8

0.0

0.0

0.0

0.0

0.0

0.0

0.8

0.0

0.0

0.0

0.0

0.0

0.0

13.2