polymlp-00165-hybrid-0012 (La-2024-06-10-hybrid)

Energy distribution

../../../../_images/distribution2526.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred351.png

Equation of state

../../../../_images/polymlp_eos351.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep351.png

Phonon density of states

../../../../_images/polymlp_phonon_dos351.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-161381-[K(HP)]

-4.24143

-4.24087

icsd-52916-[La]

-4.24141

-4.24098

icsd-182587-[Nickeline-NiAs]

-4.2414

-4.241

icsd-52914-[ccp-Cu]

-4.23706

-4.23583

icsd-31829-[Graphite(3R)]

-4.23706

-4.23543

icsd-15535-[O2(hR2)]

-4.23704

-4.23557

icsd-97742-[Sb2Te3]

-4.23701

-4.236

icsd-57192-[Cs(tP8)]

-4.237

-4.23542

icsd-194468-[I2]

-4.237

-4.23566

icsd-104296-[Hg(LT)]

-4.23698

-4.24017

icsd-168172-[I(Immm)]

-4.23697

-4.23605

icsd-639810-[In]

-4.23696

-4.23599

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

-4.23693

-4.23618

icsd-108682-[Pr(hP6)]

-4.23683

-4.24

icsd-189786-[Si(oS16)]

-4.23682

-4.23533

icsd-157920-[IrV]

-4.23671

-4.2355

icsd-248500-[O2(mS4)]

-4.23655

-4.2357

icsd-652633-[Sm]

-4.23366

-4.23468

icsd-236858-[O8]

-4.21266

-4.21127

icsd-189460-[MnP]

-4.21263

-4.21117

icsd-42679-[Sb(mP4)]

-4.21248

-4.21131

icsd-31692-[Pu(mP16)]

-4.21246

-4.21114

icsd-652876-[hcp-Mg]

-4.21246

-4.2116

icsd-653381-[U]

-4.21238

-4.21111

icsd-193439-[Graphite(2H)]

-4.21108

-4.21175

icsd-56897-[SmNiSb]

-4.21085

-4.21048

icsd-187431-[CaHg2]

-4.21084

-4.21058

icsd-30606-[Se(beta)]

-4.20423

-4.20495

icsd-248474-[Pu(oF8)]

-4.18056

-4.17947

icsd-26482-[N2(cP8)]

-4.17989

-4.17973

icsd-27249-[CO]

-4.17987

-4.18001

icsd-167204-[Ge(hP8)]

-4.17614

-4.18126

icsd-52412-[Sc]

-4.16286

-4.16203

icsd-105489-[FeB]

-4.16265

-4.16688

icsd-109012-[Li(cI16)]

-4.15778

-4.16188

icsd-280872-[Ta(tP30)]

-4.15643

-4.15784

icsd-31170-[C(P63mc)]

-4.15147

-4.14923

icsd-162256-[Ga]

-4.15147

-4.14918

icsd-246446-[Bi(III)]

-4.15138

-4.15063

icsd-653797-[Pu(mS34)]

-4.1481

-4.14637

icsd-642937-[Mn(cP20)]

-4.14718

-4.1477

icsd-76041-[U(beta)]

-4.13815

-4.13688

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

-4.13369

-4.1337

icsd-2091-[Se3S5]

-4.12468

-4.12551

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

-4.12405

-4.12415

icsd-52501-[Te(mP4)]

-4.1231

-4.12308

icsd-182732-[BN(P1)]

-4.12247

-4.12219

icsd-173517-[Ge(HP)]

-4.11798

-4.11901

icsd-108326-[Cr3Si]

-4.11578

-4.11542

icsd-656457-[Po(hR1)]

-4.11496

-4.11357

icsd-76156-[bcc-W]

-4.1149

-4.11318

icsd-165132-[B28]

-4.1146

-4.11471

icsd-165725-[Co(tP28)]

-4.09326

-4.09301

icsd-188336-[(Ca8)xCa2]

-4.08956

-4.08996

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

-4.08504

-4.08525

icsd-43539-[Ga(Cmcm)]

-4.08224

-4.08231

icsd-644520-[N2(epsilon)]

-4.07639

-4.0758

icsd-26463-[S12]

-4.06179

-4.06167

icsd-28540-[H2]

-4.00138

-4.00122

icsd-609832-[P(black)]

-4.00133

-4.00107

icsd-189436-[B(tP50)]

-3.98055

-3.98013

icsd-653719-[Bi]

-3.97851

-3.97936

icsd-236662-[Sn]

-3.96852

-3.96849

icsd-56503-[GaSb]

-3.96846

-3.96859

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

-3.95924

-3.95902

icsd-162242-[Ca(III)]

-3.95923

-3.95929

icsd-109018-[Cs(HP)]

-3.95597

-3.96098

icsd-37090-[S6]

-3.88651

-3.88578

icsd-62747-[B(hR12)]

-3.85897

-3.85846

icsd-88815-[Graphite(oS16)]

-3.73662

-3.73622

icsd-181082-[C(P1)]

-3.73641

-3.73666

icsd-109027-[Sr(HP)]

-3.73637

-3.73656

icsd-43211-[Po(alpha)]

-3.73635

-3.73649

icsd-653045-[Se(gamma)]

-3.73622

-3.73554

icsd-616526-[As]

-3.73599

-3.73521

icsd-245956-[Ge]

-3.67702

-3.67432

icsd-185973-[C3N2]

-3.66086

-3.66104

icsd-88820-[Si(HP)]

-3.58158

-3.58053

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

-3.24877

-3.25013

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

-3.22244

-3.22274

icsd-24892-[N2]

-3.18391

-3.18327

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

-3.09756

-3.09684

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

140.8594

6.1766

6.1766

3.6922

90.0

90.0

90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

73.7595

4.4344

4.4344

3.751

90.0

90.0

90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

334.3821

3.7667

3.7667

27.2133

90.0

90.0

120.0

Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

147.8452

3.7619

3.7619

12.0633

90.0

90.0

120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

296.1293

6.6654

6.6654

6.6654

90.0

90.0

90.0

Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.3718

3.3133

3.3133

3.3133

90.0

90.0

90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

146.828

5.2756

5.2756

5.2756

90.0

90.0

90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.3151

4.2231

4.2231

4.2231

90.0

90.0

90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

74.9883

3.7702

3.7702

6.0918

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn]

1

2

3

4

5

6

63.1

0.0

18.8

0.0

0.0

0.0

0.0

63.1

18.8

0.0

0.0

0.0

18.8

18.8

64.0

0.0

0.0

0.0

0.0

0.0

0.0

0.1

0.0

0.0

0.0

0.0

0.0

0.0

0.1

0.0

0.0

0.0

0.0

0.0

0.0

2.2

Elastic constants [Bi]

1

2

3

4

5

6

50.3

18.8

13.7

0.0

0.0

0.0

18.8

50.3

13.7

0.0

0.0

0.0

13.7

13.7

43.6

0.0

0.0

0.0

0.0

0.0

0.0

17.2

0.0

0.0

0.0

0.0

0.0

0.0

17.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

Elastic constants [Sm]

1

2

3

4

5

6

51.9

11.0

13.9

2.3

0.0

0.0

11.0

51.9

13.9

0.0

0.0

0.0

13.9

13.9

54.4

0.0

0.0

0.0

2.3

0.0

0.0

14.3

0.0

0.0

0.0

0.0

0.0

0.0

14.3

2.2

0.0

0.0

0.0

0.0

2.2

20.5

Elastic constants [La]

1

2

3

4

5

6

53.8

11.9

10.6

0.0

0.0

0.0

11.9

53.8

10.6

0.0

0.0

0.0

10.6

10.6

51.9

0.0

0.0

0.0

0.0

0.0

0.0

15.6

0.0

0.0

0.0

0.0

0.0

0.0

15.6

0.0

0.0

0.0

0.0

0.0

0.0

21.0

Elastic constants [diamond]

1

2

3

4

5

6

53.8

46.7

46.7

0.0

0.0

0.0

46.7

53.8

46.7

0.0

0.0

0.0

46.7

46.7

53.8

0.0

0.0

0.0

0.0

0.0

0.0

10.0

0.0

0.0

0.0

0.0

0.0

0.0

10.0

0.0

0.0

0.0

0.0

0.0

0.0

10.0

Elastic constants [sc]

1

2

3

4

5

6

47.8

10.3

10.3

0.0

0.0

0.0

10.3

47.8

10.3

0.0

0.0

0.0

10.3

10.3

47.8

0.0

0.0

0.0

0.0

0.0

0.0

0.5

0.0

0.0

0.0

0.0

0.0

0.0

0.5

0.0

0.0

0.0

0.0

0.0

0.0

0.5

Elastic constants [fcc]

1

2

3

4

5

6

37.5

18.0

18.0

0.0

0.0

0.0

18.0

37.5

18.0

0.0

0.0

0.0

18.0

18.0

37.5

0.0

0.0

0.0

0.0

0.0

0.0

20.4

0.0

0.0

0.0

0.0

0.0

0.0

20.4

0.0

0.0

0.0

0.0

0.0

0.0

20.4

Elastic constants [bcc]

1

2

3

4

5

6

0.0

34.7

34.7

0.0

0.0

0.0

34.7

0.0

34.7

0.0

0.0

0.0

34.7

34.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0

11.3

0.0

0.0

0.0

0.0

0.0

0.0

11.3

0.0

0.0

0.0

0.0

0.0

0.0

11.3

Elastic constants [hcp]

1

2

3

4

5

6

45.6

8.5

16.9

0.0

0.0

0.0

8.5

45.6

16.9

0.0

0.0

0.0

16.9

16.9

49.8

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

8.7

0.0

0.0

0.0

0.0

0.0

0.0

18.6