polymlp-00189 (La-2024-06-05)

Energy distribution

../../../../_images/distribution2520.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred345.png

Equation of state

../../../../_images/polymlp_eos345.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep345.png

Phonon density of states

../../../../_images/polymlp_phonon_dos345.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52916-[La]

-4.2412

-4.24098

icsd-161381-[K(HP)]

-4.2412

-4.24087

icsd-182587-[Nickeline-NiAs]

-4.24119

-4.241

icsd-52914-[ccp-Cu]

-4.23704

-4.23583

icsd-31829-[Graphite(3R)]

-4.23703

-4.23543

icsd-15535-[O2(hR2)]

-4.23701

-4.23557

icsd-97742-[Sb2Te3]

-4.23698

-4.236

icsd-57192-[Cs(tP8)]

-4.23698

-4.23542

icsd-194468-[I2]

-4.23697

-4.23566

icsd-104296-[Hg(LT)]

-4.23695

-4.24017

icsd-168172-[I(Immm)]

-4.23694

-4.23605

icsd-639810-[In]

-4.23692

-4.23599

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

-4.2369

-4.23618

icsd-108682-[Pr(hP6)]

-4.23681

-4.24

icsd-189786-[Si(oS16)]

-4.23678

-4.23533

icsd-157920-[IrV]

-4.23664

-4.2355

icsd-248500-[O2(mS4)]

-4.23646

-4.2357

icsd-652633-[Sm]

-4.2329

-4.23468

icsd-236858-[O8]

-4.21323

-4.21127

icsd-189460-[MnP]

-4.21321

-4.21117

icsd-42679-[Sb(mP4)]

-4.21304

-4.21131

icsd-31692-[Pu(mP16)]

-4.21303

-4.21114

icsd-652876-[hcp-Mg]

-4.21302

-4.2116

icsd-653381-[U]

-4.213

-4.21111

icsd-56897-[SmNiSb]

-4.21092

-4.21048

icsd-187431-[CaHg2]

-4.2109

-4.21058

icsd-193439-[Graphite(2H)]

-4.21087

-4.21175

icsd-30606-[Se(beta)]

-4.20267

-4.20495

icsd-248474-[Pu(oF8)]

-4.18058

-4.17947

icsd-26482-[N2(cP8)]

-4.17971

-4.17973

icsd-27249-[CO]

-4.17967

-4.18001

icsd-167204-[Ge(hP8)]

-4.17626

-4.18126

icsd-52412-[Sc]

-4.16193

-4.16203

icsd-105489-[FeB]

-4.16167

-4.16688

icsd-109012-[Li(cI16)]

-4.15851

-4.16188

icsd-280872-[Ta(tP30)]

-4.156

-4.15784

icsd-31170-[C(P63mc)]

-4.15157

-4.14923

icsd-162256-[Ga]

-4.15157

-4.14918

icsd-246446-[Bi(III)]

-4.15145

-4.15063

icsd-653797-[Pu(mS34)]

-4.15115

-4.14637

icsd-642937-[Mn(cP20)]

-4.14687

-4.1477

icsd-76041-[U(beta)]

-4.13609

-4.13688

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

-4.13291

-4.1337

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

-4.12414

-4.12415

icsd-52501-[Te(mP4)]

-4.12312

-4.12308

icsd-182732-[BN(P1)]

-4.12251

-4.12219

icsd-2091-[Se3S5]

-4.12244

-4.12551

icsd-173517-[Ge(HP)]

-4.11606

-4.11901

icsd-656457-[Po(hR1)]

-4.11575

-4.11357

icsd-76156-[bcc-W]

-4.11562

-4.11318

icsd-108326-[Cr3Si]

-4.11551

-4.11542

icsd-165132-[B28]

-4.11437

-4.11471

icsd-165725-[Co(tP28)]

-4.09288

-4.09301

icsd-188336-[(Ca8)xCa2]

-4.08947

-4.08996

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

-4.08462

-4.08525

icsd-43539-[Ga(Cmcm)]

-4.0824

-4.08231

icsd-644520-[N2(epsilon)]

-4.07666

-4.0758

icsd-26463-[S12]

-4.05973

-4.06167

icsd-28540-[H2]

-4.00149

-4.00122

icsd-609832-[P(black)]

-4.00143

-4.00107

icsd-189436-[B(tP50)]

-3.98067

-3.98013

icsd-653719-[Bi]

-3.97741

-3.97936

icsd-236662-[Sn]

-3.96856

-3.96849

icsd-56503-[GaSb]

-3.96852

-3.96859

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

-3.95936

-3.95902

icsd-162242-[Ca(III)]

-3.95934

-3.95929

icsd-109018-[Cs(HP)]

-3.95608

-3.96098

icsd-37090-[S6]

-3.88648

-3.88578

icsd-62747-[B(hR12)]

-3.85847

-3.85846

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-88815-[Graphite(oS16)]

-3.7363

-3.73622

icsd-653045-[Se(gamma)]

-3.73622

-3.73554

icsd-616526-[As]

-3.73617

-3.73521

icsd-245956-[Ge]

-3.67802

-3.67432

icsd-185973-[C3N2]

-3.66132

-3.66104

icsd-88820-[Si(HP)]

-3.58135

-3.58053

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

-3.24881

-3.25013

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

-3.22236

-3.22274

icsd-24892-[N2]

-3.18394

-3.18327

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

-3.09779

-3.09684

Lattice constants

Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

140.8584

6.1768

6.1768

3.692

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

73.7729

4.434

4.434

3.7523

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

334.0139

3.7637

3.7637

27.2266

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

147.9715

3.7635

3.7635

12.0633

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

296.4659

6.6679

6.6679

6.6679

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.3795

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

146.8349

5.2757

5.2757

5.2757

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

75.8244

4.2326

4.2326

4.2326

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

74.9538

3.7695

3.7695

6.0912

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn]

1

2

3

4

5

6

58.7

0.0

19.5

0.0

0.0

0.0

0.0

58.7

19.5

0.0

0.0

0.0

19.5

19.5

70.6

0.0

0.0

0.0

0.0

0.0

0.0

0.4

0.0

0.0

0.0

0.0

0.0

0.0

0.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

52.9

14.6

14.0

0.0

0.0

0.0

14.6

52.9

14.0

0.0

0.0

0.0

14.0

14.0

45.3

0.0

0.0

0.0

0.0

0.0

0.0

16.7

0.0

0.0

0.0

0.0

0.0

0.0

16.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

51.8

10.8

12.3

1.9

0.0

0.0

10.8

51.8

12.3

0.0

0.0

0.0

12.3

12.3

59.1

0.0

0.0

0.0

1.9

0.0

0.0

13.6

0.0

0.0

0.0

0.0

0.0

0.0

13.6

1.9

0.0

0.0

0.0

0.0

1.9

20.5
Elastic constants [La]

1

2

3

4

5

6

55.6

13.4

12.4

0.0

0.0

0.0

13.4

55.6

12.4

0.0

0.0

0.0

12.4

12.4

57.8

0.0

0.0

0.0

0.0

0.0

0.0

15.9

0.0

0.0

0.0

0.0

0.0

0.0

16.0

0.0

0.0

0.0

0.0

0.0

0.0

21.1
Elastic constants [diamond]

1

2

3

4

5

6

43.8

49.0

49.0

0.0

0.0

0.0

49.0

43.8

49.0

0.0

0.0

0.0

49.0

49.0

43.8

0.0

0.0

0.0

0.0

0.0

0.0

11.2

0.0

0.0

0.0

0.0

0.0

0.0

11.2

0.0

0.0

0.0

0.0

0.0

0.0

11.2
Elastic constants [sc]

1

2

3

4

5

6

49.6

11.7

11.7

0.0

0.0

0.0

11.7

49.6

11.7

0.0

0.0

0.0

11.7

11.7

49.6

0.0

0.0

0.0

0.0

0.0

0.0

0.2

0.0

0.0

0.0

0.0

0.0

0.0

0.2

0.0

0.0

0.0

0.0

0.0

0.0

0.2
Elastic constants [fcc]

1

2

3

4

5

6

36.9

19.9

19.9

0.0

0.0

0.0

19.9

36.9

19.9

0.0

0.0

0.0

19.9

19.9

36.9

0.0

0.0

0.0

0.0

0.0

0.0

21.7

0.0

0.0

0.0

0.0

0.0

0.0

21.7

0.0

0.0

0.0

0.0

0.0

0.0

21.7
Elastic constants [bcc]

1

2

3

4

5

6

0.0

30.4

30.4

0.0

0.0

0.0

30.4

0.0

30.4

0.0

0.0

0.0

30.4

30.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

9.8
Elastic constants [hcp]

1

2

3

4

5

6

43.1

6.7

14.6

0.0

0.0

0.0

6.7

43.1

14.6

0.0

0.0

0.0

14.6

14.6

59.2

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

18.3