polymlp-00067 (La-2024-06-10-hybrid)

Energy distribution

../../../../_images/distribution2522.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred347.png

Equation of state

../../../../_images/polymlp_eos347.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep347.png

Phonon density of states

../../../../_images/polymlp_phonon_dos347.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-4.23964

-4.23583

icsd-31829-[Graphite(3R)]

-4.23963

-4.23543

icsd-168172-[I(Immm)]

-4.2396

-4.23605

icsd-639810-[In]

-4.23959

-4.23599

icsd-15535-[O2(hR2)]

-4.23958

-4.23557

icsd-194468-[I2]

-4.23958

-4.23566

icsd-57192-[Cs(tP8)]

-4.23956

-4.23542

icsd-97742-[Sb2Te3]

-4.23955

-4.236

icsd-104296-[Hg(LT)]

-4.23951

-4.24017

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

-4.23946

-4.23618

icsd-108682-[Pr(hP6)]

-4.23934

-4.24

icsd-189786-[Si(oS16)]

-4.23928

-4.23533

icsd-157920-[IrV]

-4.23911

-4.2355

icsd-248500-[O2(mS4)]

-4.23886

-4.2357

icsd-161381-[K(HP)]

-4.23025

-4.24087

icsd-52916-[La]

-4.23023

-4.24098

icsd-182587-[Nickeline-NiAs]

-4.23021

-4.241

icsd-652633-[Sm]

-4.22689

-4.23468

icsd-236858-[O8]

-4.22238

-4.21127

icsd-189460-[MnP]

-4.22237

-4.21117

icsd-42679-[Sb(mP4)]

-4.2223

-4.21131

icsd-31692-[Pu(mP16)]

-4.22226

-4.21114

icsd-653381-[U]

-4.22216

-4.21111

icsd-652876-[hcp-Mg]

-4.22206

-4.2116

icsd-193439-[Graphite(2H)]

-4.20917

-4.21175

icsd-56897-[SmNiSb]

-4.20737

-4.21048

icsd-187431-[CaHg2]

-4.20732

-4.21058

icsd-30606-[Se(beta)]

-4.20412

-4.20495

icsd-248474-[Pu(oF8)]

-4.1806

-4.17947

icsd-26482-[N2(cP8)]

-4.18053

-4.17973

icsd-27249-[CO]

-4.18049

-4.18001

icsd-167204-[Ge(hP8)]

-4.17827

-4.18126

icsd-109012-[Li(cI16)]

-4.16439

-4.16188

icsd-280872-[Ta(tP30)]

-4.15953

-4.15784

icsd-653797-[Pu(mS34)]

-4.15898

-4.14637

icsd-52412-[Sc]

-4.15794

-4.16203

icsd-105489-[FeB]

-4.15777

-4.16688

icsd-642937-[Mn(cP20)]

-4.15528

-4.1477

icsd-246446-[Bi(III)]

-4.15095

-4.15063

icsd-162256-[Ga]

-4.15083

-4.14918

icsd-31170-[C(P63mc)]

-4.15081

-4.14923

icsd-76041-[U(beta)]

-4.14031

-4.13688

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

-4.1337

-4.1337

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

-4.13143

-4.12415

icsd-656457-[Po(hR1)]

-4.12146

-4.11357

icsd-76156-[bcc-W]

-4.12091

-4.11318

icsd-182732-[BN(P1)]

-4.12041

-4.12219

icsd-173517-[Ge(HP)]

-4.11971

-4.11901

icsd-52501-[Te(mP4)]

-4.11961

-4.12308

icsd-108326-[Cr3Si]

-4.11757

-4.11542

icsd-165132-[B28]

-4.11604

-4.11471

icsd-2091-[Se3S5]

-4.11446

-4.12551

icsd-165725-[Co(tP28)]

-4.09681

-4.09301

icsd-188336-[(Ca8)xCa2]

-4.09209

-4.08996

icsd-43539-[Ga(Cmcm)]

-4.08728

-4.08231

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

-4.08251

-4.08525

icsd-644520-[N2(epsilon)]

-4.07442

-4.0758

icsd-26463-[S12]

-4.05332

-4.06167

icsd-609832-[P(black)]

-4.00132

-4.00107

icsd-28540-[H2]

-4.00119

-4.00122

icsd-189436-[B(tP50)]

-3.97925

-3.98013

icsd-653719-[Bi]

-3.977

-3.97936

icsd-56503-[GaSb]

-3.97222

-3.96859

icsd-236662-[Sn]

-3.97214

-3.96849

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

-3.96125

-3.95902

icsd-162242-[Ca(III)]

-3.96125

-3.95929

icsd-109018-[Cs(HP)]

-3.95128

-3.96098

icsd-37090-[S6]

-3.8887

-3.88578

icsd-62747-[B(hR12)]

-3.86134

-3.85846

icsd-88815-[Graphite(oS16)]

-3.73633

-3.73622

icsd-181082-[C(P1)]

-3.73618

-3.73666

icsd-653045-[Se(gamma)]

-3.73618

-3.73554

icsd-109027-[Sr(HP)]

-3.73614

-3.73656

icsd-616526-[As]

-3.73614

-3.73521

icsd-43211-[Po(alpha)]

-3.73611

-3.73649

icsd-245956-[Ge]

-3.6721

-3.67432

icsd-185973-[C3N2]

-3.66073

-3.66104

icsd-88820-[Si(HP)]

-3.58021

-3.58053

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

-3.24834

-3.25013

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

-3.22048

-3.22274

icsd-24892-[N2]

-3.18429

-3.18327

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

-3.09839

-3.09684

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

145.1518

6.319

6.319

3.6352

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

73.5221

4.4359

4.4359

3.7365

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

334.1099

3.7534

3.7534

27.385

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

148.0179

3.7467

3.7467

12.1752

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

296.5753

6.6688

6.6688

6.6688

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.3796

3.3135

3.3135

3.3135

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

146.5791

5.2726

5.2726

5.2726

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

77.1395

4.2569

4.2569

4.2569

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

74.7342

3.7679

3.7679

6.0784

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn]

1

2

3

4

5

6

40.9

0.0

21.3

0.0

0.0

0.0

0.0

40.9

21.3

0.0

0.0

0.0

21.3

21.3

69.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

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 [Bi]

1

2

3

4

5

6

64.4

22.3

12.5

0.0

0.0

0.0

22.3

64.4

12.5

0.0

0.0

0.0

12.5

12.5

31.1

0.0

0.0

0.0

0.0

0.0

0.0

17.1

0.0

0.0

0.0

0.0

0.0

0.0

17.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

45.4

7.9

9.8

1.4

0.0

0.0

7.9

45.4

9.8

0.0

0.0

0.0

9.8

9.8

51.0

0.0

0.0

0.0

1.4

0.0

0.0

10.8

0.0

0.0

0.0

0.0

0.0

0.0

10.8

1.4

0.0

0.0

0.0

0.0

1.4

18.9
Elastic constants [La]

1

2

3

4

5

6

45.6

8.1

8.9

0.0

0.0

0.0

8.1

45.6

8.9

0.0

0.0

0.0

8.9

8.9

50.5

0.0

0.0

0.0

0.0

0.0

0.0

11.9

0.0

0.0

0.0

0.0

0.0

0.0

11.9

0.0

0.0

0.0

0.0

0.0

0.0

18.8
Elastic constants [diamond]

1

2

3

4

5

6

30.3

57.9

57.9

0.0

0.0

0.0

57.9

30.3

57.9

0.0

0.0

0.0

57.9

57.9

30.3

0.0

0.0

0.0

0.0

0.0

0.0

12.2

0.0

0.0

0.0

0.0

0.0

0.0

12.2

0.0

0.0

0.0

0.0

0.0

0.0

12.2
Elastic constants [sc]

1

2

3

4

5

6

75.5

9.3

9.3

0.0

0.0

0.0

9.3

75.5

9.3

0.0

0.0

0.0

9.3

9.3

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 [fcc]

1

2

3

4

5

6

36.8

12.1

12.1

0.0

0.0

0.0

12.1

36.8

12.1

0.0

0.0

0.0

12.1

12.1

36.8

0.0

0.0

0.0

0.0

0.0

0.0

21.6

0.0

0.0

0.0

0.0

0.0

0.0

21.6

0.0

0.0

0.0

0.0

0.0

0.0

21.6
Elastic constants [bcc]

1

2

3

4

5

6

24.5

48.4

48.4

0.0

0.0

0.0

48.4

24.5

48.4

0.0

0.0

0.0

48.4

48.4

24.5

0.0

0.0

0.0

0.0

0.0

0.0

23.7

0.0

0.0

0.0

0.0

0.0

0.0

23.7

0.0

0.0

0.0

0.0

0.0

0.0

23.7
Elastic constants [hcp]

1

2

3

4

5

6

45.3

7.6

11.6

0.0

0.0

0.0

7.6

45.3

11.6

0.0

0.0

0.0

11.6

11.6

51.8

0.0

0.0

0.0

0.0

0.0

0.0

8.5

0.0

0.0

0.0

0.0

0.0

0.0

8.5

0.0

0.0

0.0

0.0

0.0

0.0

18.9