polymlp-00161 (Y-2024-07-19)

Energy distribution

../../../../_images/distribution2816.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred641.png

Equation of state

../../../../_images/polymlp_eos641.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep641.png

Phonon density of states

../../../../_images/polymlp_phonon_dos641.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-4.16896

-4.16673

icsd-653381-[U]

-4.16895

-4.16671

icsd-31692-[Pu(mP16)]

-4.16892

-4.16678

icsd-189460-[MnP]

-4.1689

-4.16675

icsd-652633-[Sm]

-4.16028

-4.16399

icsd-161381-[K(HP)]

-4.15743

-4.1591

icsd-52916-[La]

-4.15742

-4.15908

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

-4.15557

-4.15691

icsd-52914-[ccp-Cu]

-4.14051

-4.14158

icsd-182587-[Nickeline-NiAs]

-4.1405

-4.14155

icsd-168172-[I(Immm)]

-4.1405

-4.14149

icsd-104296-[Hg(LT)]

-4.1405

-4.14139

icsd-639810-[In]

-4.1405

-4.14149

icsd-57192-[Cs(tP8)]

-4.14047

-4.14149

icsd-248500-[O2(mS4)]

-4.14044

-4.1414

icsd-108682-[Pr(hP6)]

-4.14034

-4.1439

icsd-31170-[C(P63mc)]

-4.12295

-4.12488

icsd-193439-[Graphite(2H)]

-4.12295

-4.12486

icsd-30606-[Se(beta)]

-4.1116

-4.11378

icsd-157920-[IrV]

-4.10786

-4.10976

icsd-187431-[CaHg2]

-4.10547

-4.10341

icsd-56897-[SmNiSb]

-4.10547

-4.1034

icsd-109012-[Li(cI16)]

-4.09638

-4.09745

icsd-189786-[Si(oS16)]

-4.09401

-4.0989

icsd-245956-[Ge]

-4.08591

-4.08634

icsd-2091-[Se3S5]

-4.07086

-4.07487

icsd-248474-[Pu(oF8)]

-4.05921

-4.05829

icsd-27249-[CO]

-4.05803

-4.05891

icsd-26482-[N2(cP8)]

-4.05802

-4.05894

icsd-43216-[Sn(tI2)]

-4.05068

-4.04794

icsd-648333-[Pa]

-4.05067

-4.04795

icsd-246446-[Bi(III)]

-4.05066

-4.04794

icsd-52412-[Sc]

-4.05065

-4.04763

icsd-162256-[Ga]

-4.05065

-4.04763

icsd-236858-[O8]

-4.0506

-4.04764

icsd-105489-[FeB]

-4.0505

-4.04944

icsd-97742-[Sb2Te3]

-4.05026

-4.04741

icsd-76156-[bcc-W]

-4.0451

-4.0432

icsd-31829-[Graphite(3R)]

-4.04509

-4.04295

icsd-656457-[Po(hR1)]

-4.04509

-4.04306

icsd-194468-[I2]

-4.04508

-4.04305

icsd-644520-[N2(epsilon)]

-4.04506

-4.04299

icsd-15535-[O2(hR2)]

-4.01196

-4.01158

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

-4.00858

-4.00681

icsd-24892-[N2]

-4.00854

-4.00688

icsd-653797-[Pu(mS34)]

-4.00192

-4.01111

icsd-642937-[Mn(cP20)]

-3.98656

-3.99121

icsd-165132-[B28]

-3.98097

-3.98787

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

-3.9769

-3.9788

icsd-52501-[Te(mP4)]

-3.96942

-3.96798

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

-3.96791

-3.97184

icsd-609832-[P(black)]

-3.96474

-3.96643

icsd-173517-[Ge(HP)]

-3.96322

-3.97038

icsd-76041-[U(beta)]

-3.95181

-3.949

icsd-43539-[Ga(Cmcm)]

-3.94501

-3.94724

icsd-167204-[Ge(hP8)]

-3.9432

-3.9373

icsd-280872-[Ta(tP30)]

-3.94031

-3.93821

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

-3.93991

-3.94277

icsd-108326-[Cr3Si]

-3.91809

-3.90832

icsd-26463-[S12]

-3.89326

-3.88523

icsd-37090-[S6]

-3.8854

-3.86761

icsd-165725-[Co(tP28)]

-3.87789

-3.87666

icsd-28540-[H2]

-3.85223

-3.85283

icsd-42679-[Sb(mP4)]

-3.80948

-3.80748

icsd-189436-[B(tP50)]

-3.7937

-3.79379

icsd-109018-[Cs(HP)]

-3.73223

-3.72863

icsd-653719-[Bi]

-3.72092

-3.71452

icsd-56503-[GaSb]

-3.71409

-3.71073

icsd-236662-[Sn]

-3.71408

-3.71068

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

-3.71366

-3.71507

icsd-162242-[Ca(III)]

-3.71359

-3.71484

icsd-188336-[(Ca8)xCa2]

-3.61373

-3.61414

icsd-62747-[B(hR12)]

-3.60984

-3.61202

icsd-181082-[C(P1)]

-3.37319

-3.37084

icsd-43211-[Po(alpha)]

-3.37319

-3.37084

icsd-616526-[As]

-3.37318

-3.37109

icsd-653045-[Se(gamma)]

-3.37315

-3.37108

icsd-109027-[Sr(HP)]

-3.37305

-3.37177

icsd-88815-[Graphite(oS16)]

-3.28587

-3.28568

icsd-88820-[Si(HP)]

-2.98379

-2.9732

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

-2.92913

-2.98646

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

-2.19004

-2.18872

icsd-185973-[C3N2]

-1.98081

-1.9807

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.1647

4.1673

4.1673

3.7523

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

131.0123

6.2125

6.2125

3.3945

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.1647

4.1673

4.1673

3.7523

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

291.4933

3.6066

3.6066

25.8769

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.8146

3.5913

3.5913

11.5326

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

345.0989

7.0142

7.0142

7.0142

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

34.392

3.252

3.252

3.252

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.6414

5.0481

5.0481

5.0481

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.4715

4.0304

4.0304

4.0304

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.2381

3.6441

3.6441

5.6727

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

22.4

65.8

29.5

0.0

0.0

0.0

65.8

22.4

29.5

0.0

0.0

0.0

29.5

29.5

51.5

0.0

0.0

0.0

0.0

0.0

0.0

19.5

0.0

0.0

0.0

0.0

0.0

0.0

19.5

0.0

0.0

0.0

0.0

0.0

0.0

24.5
Elastic constants [Sn]

1

2

3

4

5

6

85.8

6.2

14.8

0.0

0.0

0.0

6.2

85.8

14.8

0.0

0.0

0.0

14.8

14.8

53.0

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

0.0
Elastic constants [Bi]

1

2

3

4

5

6

69.5

18.7

29.5

0.0

0.0

0.0

18.7

69.5

29.5

0.0

0.0

0.0

29.5

29.5

51.5

0.0

0.0

0.0

0.0

0.0

0.0

19.6

0.0

0.0

0.0

0.0

0.0

0.0

19.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

75.0

22.4

25.1

2.4

0.0

0.0

22.4

75.0

25.1

0.0

0.0

0.0

25.1

25.1

96.7

0.0

0.0

0.0

2.4

0.0

0.0

21.2

0.0

0.0

0.0

0.0

0.0

0.0

21.1

2.4

0.0

0.0

0.0

0.0

2.4

26.0
Elastic constants [La]

1

2

3

4

5

6

77.2

23.8

21.8

0.0

0.0

0.0

23.8

77.2

21.8

0.0

0.0

0.0

21.8

21.8

94.4

0.0

0.0

0.0

0.0

0.0

0.0

22.5

0.0

0.0

0.0

0.0

0.0

0.0

22.5

0.0

0.0

0.0

0.0

0.0

0.0

26.7
Elastic constants [diamond]

1

2

3

4

5

6

0.0

31.4

31.4

0.0

0.0

0.0

31.4

0.0

31.4

0.0

0.0

0.0

31.4

31.4

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

0.0
Elastic constants [sc]

1

2

3

4

5

6

41.6

13.9

13.9

0.0

0.0

0.0

13.9

41.6

13.9

0.0

0.0

0.0

13.9

13.9

41.6

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 [fcc]

1

2

3

4

5

6

56.3

28.8

28.8

0.0

0.0

0.0

28.8

56.3

28.8

0.0

0.0

0.0

28.8

28.8

56.3

0.0

0.0

0.0

0.0

0.0

0.0

30.4

0.0

0.0

0.0

0.0

0.0

0.0

30.4

0.0

0.0

0.0

0.0

0.0

0.0

30.4
Elastic constants [bcc]

1

2

3

4

5

6

26.8

46.0

46.0

0.0

0.0

0.0

46.0

26.8

46.0

0.0

0.0

0.0

46.0

46.0

26.8

0.0

0.0

0.0

0.0

0.0

0.0

19.9

0.0

0.0

0.0

0.0

0.0

0.0

19.9

0.0

0.0

0.0

0.0

0.0

0.0

19.9
Elastic constants [hcp]

1

2

3

4

5

6

70.2

19.4

26.7

0.0

0.0

0.0

19.4

70.2

26.7

0.0

0.0

0.0

26.7

26.7

82.5

0.0

0.0

0.0

0.0

0.0

0.0

21.9

0.0

0.0

0.0

0.0

0.0

0.0

21.9

0.0

0.0

0.0

0.0

0.0

0.0

25.6