polymlp-00189-hybrid-0012 (La-2024-06-10-hybrid)

Energy distribution

../../../../_images/distribution2531.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred356.png

Equation of state

../../../../_images/polymlp_eos356.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep356.png

Phonon density of states

../../../../_images/polymlp_phonon_dos356.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-161381-[K(HP)]

-4.24126

-4.24087

icsd-52916-[La]

-4.24126

-4.24098

icsd-182587-[Nickeline-NiAs]

-4.24124

-4.241

icsd-52914-[ccp-Cu]

-4.23707

-4.23583

icsd-31829-[Graphite(3R)]

-4.23707

-4.23543

icsd-15535-[O2(hR2)]

-4.23704

-4.23557

icsd-97742-[Sb2Te3]

-4.23701

-4.236

icsd-57192-[Cs(tP8)]

-4.23701

-4.23542

icsd-194468-[I2]

-4.237

-4.23566

icsd-168172-[I(Immm)]

-4.23698

-4.23605

icsd-104296-[Hg(LT)]

-4.23698

-4.24017

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)]

-4.23681

-4.23533

icsd-157920-[IrV]

-4.23667

-4.2355

icsd-248500-[O2(mS4)]

-4.23649

-4.2357

icsd-652633-[Sm]

-4.23299

-4.23468

icsd-236858-[O8]

-4.21313

-4.21127

icsd-189460-[MnP]

-4.2131

-4.21117

icsd-42679-[Sb(mP4)]

-4.21293

-4.21131

icsd-652876-[hcp-Mg]

-4.21292

-4.2116

icsd-31692-[Pu(mP16)]

-4.2129

-4.21114

icsd-653381-[U]

-4.21285

-4.21111

icsd-56897-[SmNiSb]

-4.21086

-4.21048

icsd-187431-[CaHg2]

-4.21085

-4.21058

icsd-193439-[Graphite(2H)]

-4.21084

-4.21175

icsd-30606-[Se(beta)]

-4.20326

-4.20495

icsd-248474-[Pu(oF8)]

-4.18053

-4.17947

icsd-26482-[N2(cP8)]

-4.17978

-4.17973

icsd-27249-[CO]

-4.17975

-4.18001

icsd-167204-[Ge(hP8)]

-4.17855

-4.18126

icsd-52412-[Sc]

-4.1626

-4.16203

icsd-105489-[FeB]

-4.16237

-4.16688

icsd-109012-[Li(cI16)]

-4.15785

-4.16188

icsd-280872-[Ta(tP30)]

-4.15449

-4.15784

icsd-31170-[C(P63mc)]

-4.15147

-4.14923

icsd-162256-[Ga]

-4.15146

-4.14918

icsd-246446-[Bi(III)]

-4.15134

-4.15063

icsd-653797-[Pu(mS34)]

-4.14973

-4.14637

icsd-642937-[Mn(cP20)]

-4.14623

-4.1477

icsd-76041-[U(beta)]

-4.13719

-4.13688

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

-4.13353

-4.1337

icsd-2091-[Se3S5]

-4.12414

-4.12551

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

-4.12396

-4.12415

icsd-52501-[Te(mP4)]

-4.12293

-4.12308

icsd-182732-[BN(P1)]

-4.12243

-4.12219

icsd-108326-[Cr3Si]

-4.11571

-4.11542

icsd-173517-[Ge(HP)]

-4.1156

-4.11901

icsd-656457-[Po(hR1)]

-4.11501

-4.11357

icsd-76156-[bcc-W]

-4.11485

-4.11318

icsd-165132-[B28]

-4.11479

-4.11471

icsd-188336-[(Ca8)xCa2]

-4.08948

-4.08996

icsd-165725-[Co(tP28)]

-4.08945

-4.09301

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

-4.08479

-4.08525

icsd-43539-[Ga(Cmcm)]

-4.08279

-4.08231

icsd-644520-[N2(epsilon)]

-4.07644

-4.0758

icsd-26463-[S12]

-4.06054

-4.06167

icsd-28540-[H2]

-4.00142

-4.00122

icsd-609832-[P(black)]

-4.00137

-4.00107

icsd-189436-[B(tP50)]

-3.98049

-3.98013

icsd-653719-[Bi]

-3.97768

-3.97936

icsd-236662-[Sn]

-3.96861

-3.96849

icsd-56503-[GaSb]

-3.96856

-3.96859

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

-3.9594

-3.95902

icsd-162242-[Ca(III)]

-3.9594

-3.95929

icsd-109018-[Cs(HP)]

-3.95591

-3.96098

icsd-37090-[S6]

-3.88609

-3.88578

icsd-62747-[B(hR12)]

-3.85885

-3.85846

icsd-181082-[C(P1)]

-3.73633

-3.73666

icsd-109027-[Sr(HP)]

-3.7363

-3.73656

icsd-43211-[Po(alpha)]

-3.73627

-3.73649

icsd-88815-[Graphite(oS16)]

-3.73624

-3.73622

icsd-653045-[Se(gamma)]

-3.73619

-3.73554

icsd-616526-[As]

-3.73606

-3.73521

icsd-245956-[Ge]

-3.6761

-3.67432

icsd-185973-[C3N2]

-3.66121

-3.66104

icsd-88820-[Si(HP)]

-3.58138

-3.58053

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

-3.24888

-3.25013

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

-3.2223

-3.22274

icsd-24892-[N2]

-3.18394

-3.18327

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

-3.09774

-3.09684

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

140.7736

6.1733

6.1733

3.6939

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

73.7736

4.434

4.434

3.7524

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

334.1273

3.7635

3.7635

27.2389

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

147.9352

3.7632

3.7632

12.062

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

296.5263

6.6684

6.6684

6.6684

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.3799

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

146.8207

5.2755

5.2755

5.2755

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

76.0984

4.2377

4.2377

4.2377

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

74.9726

3.7702

3.7702

6.0905

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn]

1

2

3

4

5

6

53.8

0.0

20.7

0.0

0.0

0.0

0.0

53.8

20.7

0.0

0.0

0.0

20.7

20.7

69.8

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 [Bi]

1

2

3

4

5

6

51.0

17.9

13.3

0.0

0.0

0.0

17.9

51.0

13.3

0.0

0.0

0.0

13.3

13.3

45.7

0.0

0.0

0.0

0.0

0.0

0.0

16.5

0.0

0.0

0.0

0.0

0.0

0.0

16.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

51.5

11.4

12.8

1.9

0.0

0.0

11.4

51.5

12.8

0.0

0.0

0.0

12.8

12.8

61.3

0.0

0.0

0.0

1.9

0.0

0.0

13.3

0.0

0.0

0.0

0.0

0.0

0.0

13.3

2.0

0.0

0.0

0.0

0.0

2.0

20.1
Elastic constants [La]

1

2

3

4

5

6

53.7

13.1

12.0

0.0

0.0

0.0

13.1

53.7

12.0

0.0

0.0

0.0

12.0

12.0

56.9

0.0

0.0

0.0

0.0

0.0

0.0

15.3

0.0

0.0

0.0

0.0

0.0

0.0

15.3

0.0

0.0

0.0

0.0

0.0

0.0

20.3
Elastic constants [diamond]

1

2

3

4

5

6

62.8

55.0

55.0

0.0

0.0

0.0

55.0

62.8

55.0

0.0

0.0

0.0

55.0

55.0

62.8

0.0

0.0

0.0

0.0

0.0

0.0

13.1

0.0

0.0

0.0

0.0

0.0

0.0

13.1

0.0

0.0

0.0

0.0

0.0

0.0

13.1
Elastic constants [sc]

1

2

3

4

5

6

47.5

11.4

11.4

0.0

0.0

0.0

11.4

47.5

11.4

0.0

0.0

0.0

11.4

11.4

47.5

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

36.5

18.5

18.5

0.0

0.0

0.0

18.5

36.5

18.5

0.0

0.0

0.0

18.5

18.5

36.5

0.0

0.0

0.0

0.0

0.0

0.0

21.5

0.0

0.0

0.0

0.0

0.0

0.0

21.5

0.0

0.0

0.0

0.0

0.0

0.0

21.5
Elastic constants [bcc]

1

2

3

4

5

6

0.0

29.5

29.5

0.0

0.0

0.0

29.5

0.0

29.5

0.0

0.0

0.0

29.5

29.5

0.0

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

9.0
Elastic constants [hcp]

1

2

3

4

5

6

44.9

7.9

15.3

0.0

0.0

0.0

7.9

44.9

15.3

0.0

0.0

0.0

15.3

15.3

58.4

0.0

0.0

0.0

0.0

0.0

0.0

8.1

0.0

0.0

0.0

0.0

0.0

0.0

8.1

0.0

0.0

0.0

0.0

0.0

0.0

18.5