polymlp-00285 (Y-2024-07-19)

Energy distribution

../../../../_images/distribution2821.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred646.png

Equation of state

../../../../_images/polymlp_eos646.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep646.png

Phonon density of states

../../../../_images/polymlp_phonon_dos646.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-4.16837

-4.16673

icsd-653381-[U]

-4.16835

-4.16671

icsd-31692-[Pu(mP16)]

-4.16832

-4.16678

icsd-189460-[MnP]

-4.16831

-4.16675

icsd-652633-[Sm]

-4.16165

-4.16399

icsd-161381-[K(HP)]

-4.15919

-4.1591

icsd-52916-[La]

-4.15919

-4.15908

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

-4.15573

-4.15691

icsd-52914-[ccp-Cu]

-4.14112

-4.14158

icsd-182587-[Nickeline-NiAs]

-4.14112

-4.14155

icsd-104296-[Hg(LT)]

-4.14112

-4.14139

icsd-168172-[I(Immm)]

-4.14112

-4.14149

icsd-639810-[In]

-4.14112

-4.14149

icsd-57192-[Cs(tP8)]

-4.14109

-4.14149

icsd-248500-[O2(mS4)]

-4.14106

-4.1414

icsd-108682-[Pr(hP6)]

-4.14094

-4.1439

icsd-31170-[C(P63mc)]

-4.12628

-4.12488

icsd-193439-[Graphite(2H)]

-4.12626

-4.12486

icsd-30606-[Se(beta)]

-4.11298

-4.11378

icsd-157920-[IrV]

-4.1086

-4.10976

icsd-187431-[CaHg2]

-4.10456

-4.10341

icsd-56897-[SmNiSb]

-4.10456

-4.1034

icsd-189786-[Si(oS16)]

-4.09893

-4.0989

icsd-109012-[Li(cI16)]

-4.09664

-4.09745

icsd-245956-[Ge]

-4.08819

-4.08634

icsd-2091-[Se3S5]

-4.07376

-4.07487

icsd-248474-[Pu(oF8)]

-4.05955

-4.05829

icsd-27249-[CO]

-4.05741

-4.05891

icsd-26482-[N2(cP8)]

-4.0574

-4.05894

icsd-43216-[Sn(tI2)]

-4.0492

-4.04794

icsd-52412-[Sc]

-4.04919

-4.04763

icsd-648333-[Pa]

-4.04918

-4.04795

icsd-246446-[Bi(III)]

-4.04917

-4.04794

icsd-162256-[Ga]

-4.04917

-4.04763

icsd-236858-[O8]

-4.04914

-4.04764

icsd-105489-[FeB]

-4.04905

-4.04944

icsd-97742-[Sb2Te3]

-4.04893

-4.04741

icsd-31829-[Graphite(3R)]

-4.04418

-4.04295

icsd-76156-[bcc-W]

-4.04418

-4.0432

icsd-656457-[Po(hR1)]

-4.04417

-4.04306

icsd-194468-[I2]

-4.04416

-4.04305

icsd-644520-[N2(epsilon)]

-4.04414

-4.04299

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

-4.01708

-4.00681

icsd-24892-[N2]

-4.01689

-4.00688

icsd-15535-[O2(hR2)]

-4.01324

-4.01158

icsd-653797-[Pu(mS34)]

-4.01068

-4.01111

icsd-642937-[Mn(cP20)]

-3.99324

-3.99121

icsd-165132-[B28]

-3.98343

-3.98787

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

-3.97882

-3.9788

icsd-52501-[Te(mP4)]

-3.97

-3.96798

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

-3.96842

-3.97184

icsd-173517-[Ge(HP)]

-3.96813

-3.97038

icsd-609832-[P(black)]

-3.96446

-3.96643

icsd-76041-[U(beta)]

-3.95088

-3.949

icsd-43539-[Ga(Cmcm)]

-3.94865

-3.94724

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

-3.94447

-3.94277

icsd-280872-[Ta(tP30)]

-3.94042

-3.93821

icsd-167204-[Ge(hP8)]

-3.92955

-3.9373

icsd-108326-[Cr3Si]

-3.90942

-3.90832

icsd-26463-[S12]

-3.88544

-3.88523

icsd-165725-[Co(tP28)]

-3.879

-3.87666

icsd-37090-[S6]

-3.86841

-3.86761

icsd-28540-[H2]

-3.85389

-3.85283

icsd-42679-[Sb(mP4)]

-3.80846

-3.80748

icsd-189436-[B(tP50)]

-3.79436

-3.79379

icsd-109018-[Cs(HP)]

-3.73024

-3.72863

icsd-653719-[Bi]

-3.71699

-3.71452

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

-3.71596

-3.71507

icsd-162242-[Ca(III)]

-3.71596

-3.71484

icsd-236662-[Sn]

-3.71259

-3.71068

icsd-56503-[GaSb]

-3.71258

-3.71073

icsd-188336-[(Ca8)xCa2]

-3.61481

-3.61414

icsd-62747-[B(hR12)]

-3.61224

-3.61202

icsd-43211-[Po(alpha)]

-3.37226

-3.37084

icsd-181082-[C(P1)]

-3.37226

-3.37084

icsd-616526-[As]

-3.37226

-3.37109

icsd-653045-[Se(gamma)]

-3.37223

-3.37108

icsd-109027-[Sr(HP)]

-3.3722

-3.37177

icsd-88815-[Graphite(oS16)]

-3.28028

-3.28568

icsd-88820-[Si(HP)]

-2.97159

-2.9732

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

-2.9432

-2.98646

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

-2.18901

-2.18872

icsd-185973-[C3N2]

-1.98436

-1.9807

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.1556

4.1655

4.1655

3.7551

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

130.8916

6.2044

6.2044

3.4003

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

290.513

3.6068

3.6068

25.7864

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.7475

3.5895

3.5895

11.5385

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

342.9977

7.0

7.0

7.0

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

34.496

3.2553

3.2553

3.2553

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.5918

5.0474

5.0474

5.0474

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.4478

4.0299

4.0299

4.0299

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.2502

3.6454

3.6454

5.6697

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

16.0

70.7

30.8

0.0

0.0

0.0

70.7

16.0

30.8

0.0

0.0

0.0

30.8

30.8

47.7

0.0

0.0

0.0

0.0

0.0

0.0

20.8

0.0

0.0

0.0

0.0

0.0

0.0

20.8

0.0

0.0

0.0

0.0

0.0

0.0

26.9
Elastic constants [Sn]

1

2

3

4

5

6

76.3

0.0

16.2

0.0

0.0

0.0

0.0

76.3

16.2

0.0

0.0

0.0

16.2

16.2

77.6

0.0

0.0

0.0

0.0

0.0

0.0

2.2

0.0

0.0

0.0

0.0

0.0

0.0

2.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

76.0

23.4

23.2

3.6

0.0

0.0

23.4

76.0

23.2

0.0

0.0

0.0

23.2

23.2

86.7

0.1

0.0

0.0

3.6

0.0

0.1

22.6

0.0

0.0

0.0

0.0

0.0

0.0

22.6

3.5

0.0

0.0

0.0

0.0

3.5

26.9
Elastic constants [La]

1

2

3

4

5

6

74.4

19.4

20.2

0.0

0.0

0.0

19.4

74.4

20.2

0.0

0.0

0.0

20.2

20.2

84.5

0.0

0.0

0.0

0.0

0.0

0.0

20.9

0.0

0.0

0.0

0.0

0.0

0.0

20.9

0.0

0.0

0.0

0.0

0.0

0.0

28.0
Elastic constants [diamond]

1

2

3

4

5

6

0.0

31.1

31.1

0.0

0.0

0.0

31.1

0.0

31.1

0.0

0.0

0.0

31.1

31.1

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

38.4

18.8

18.8

0.0

0.0

0.0

18.8

38.4

18.8

0.0

0.0

0.0

18.8

18.8

38.4

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
Elastic constants [fcc]

1

2

3

4

5

6

58.2

30.5

30.5

0.0

0.0

0.0

30.5

58.2

30.5

0.0

0.0

0.0

30.5

30.5

58.2

0.0

0.0

0.0

0.0

0.0

0.0

30.7

0.0

0.0

0.0

0.0

0.0

0.0

30.7

0.0

0.0

0.0

0.0

0.0

0.0

30.7
Elastic constants [bcc]

1

2

3

4

5

6

21.6

42.4

42.4

0.0

0.0

0.0

42.4

21.6

42.4

0.0

0.0

0.0

42.4

42.4

21.6

0.0

0.0

0.0

0.0

0.0

0.0

19.1

0.0

0.0

0.0

0.0

0.0

0.0

19.1

0.0

0.0

0.0

0.0

0.0

0.0

19.1
Elastic constants [hcp]

1

2

3

4

5

6

76.5

18.1

26.6

0.0

0.0

0.0

18.1

76.5

26.6

0.0

0.0

0.0

26.6

26.6

85.2

0.0

0.0

0.0

0.0

0.0

0.0

25.4

0.0

0.0

0.0

0.0

0.0

0.0

25.4

0.0

0.0

0.0

0.0

0.0

0.0

30.1