polymlp-00284 (Y-2024-07-19)

Energy distribution

../../../../_images/distribution2820.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred645.png

Equation of state

../../../../_images/polymlp_eos645.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep645.png

Phonon density of states

../../../../_images/polymlp_phonon_dos645.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-652876-[hcp-Mg]

-4.16827

-4.16673

icsd-653381-[U]

-4.16825

-4.16671

icsd-31692-[Pu(mP16)]

-4.16822

-4.16678

icsd-189460-[MnP]

-4.16822

-4.16675

icsd-652633-[Sm]

-4.16185

-4.16399

icsd-161381-[K(HP)]

-4.15944

-4.1591

icsd-52916-[La]

-4.15944

-4.15908

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

-4.15517

-4.15691

icsd-52914-[ccp-Cu]

-4.14102

-4.14158

icsd-182587-[Nickeline-NiAs]

-4.14101

-4.14155

icsd-168172-[I(Immm)]

-4.14101

-4.14149

icsd-104296-[Hg(LT)]

-4.14101

-4.14139

icsd-639810-[In]

-4.14101

-4.14149

icsd-57192-[Cs(tP8)]

-4.14098

-4.14149

icsd-248500-[O2(mS4)]

-4.14095

-4.1414

icsd-108682-[Pr(hP6)]

-4.14084

-4.1439

icsd-31170-[C(P63mc)]

-4.12619

-4.12488

icsd-193439-[Graphite(2H)]

-4.12618

-4.12486

icsd-30606-[Se(beta)]

-4.11279

-4.11378

icsd-157920-[IrV]

-4.10891

-4.10976

icsd-187431-[CaHg2]

-4.10444

-4.10341

icsd-56897-[SmNiSb]

-4.10443

-4.1034

icsd-189786-[Si(oS16)]

-4.09885

-4.0989

icsd-109012-[Li(cI16)]

-4.09827

-4.09745

icsd-245956-[Ge]

-4.08718

-4.08634

icsd-2091-[Se3S5]

-4.07328

-4.07487

icsd-248474-[Pu(oF8)]

-4.05912

-4.05829

icsd-27249-[CO]

-4.05744

-4.05891

icsd-26482-[N2(cP8)]

-4.05743

-4.05894

icsd-43216-[Sn(tI2)]

-4.04941

-4.04794

icsd-52412-[Sc]

-4.0494

-4.04763

icsd-648333-[Pa]

-4.04939

-4.04795

icsd-246446-[Bi(III)]

-4.04938

-4.04794

icsd-162256-[Ga]

-4.04938

-4.04763

icsd-236858-[O8]

-4.04935

-4.04764

icsd-105489-[FeB]

-4.04926

-4.04944

icsd-97742-[Sb2Te3]

-4.04911

-4.04741

icsd-76156-[bcc-W]

-4.04439

-4.0432

icsd-656457-[Po(hR1)]

-4.04439

-4.04306

icsd-31829-[Graphite(3R)]

-4.04439

-4.04295

icsd-194468-[I2]

-4.04438

-4.04305

icsd-644520-[N2(epsilon)]

-4.04435

-4.04299

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

-4.0157

-4.00681

icsd-24892-[N2]

-4.01557

-4.00688

icsd-15535-[O2(hR2)]

-4.01299

-4.01158

icsd-653797-[Pu(mS34)]

-4.01081

-4.01111

icsd-642937-[Mn(cP20)]

-3.99134

-3.99121

icsd-165132-[B28]

-3.98108

-3.98787

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

-3.97857

-3.9788

icsd-173517-[Ge(HP)]

-3.97477

-3.97038

icsd-52501-[Te(mP4)]

-3.96906

-3.96798

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

-3.96845

-3.97184

icsd-609832-[P(black)]

-3.96353

-3.96643

icsd-76041-[U(beta)]

-3.95045

-3.949

icsd-43539-[Ga(Cmcm)]

-3.94612

-3.94724

icsd-167204-[Ge(hP8)]

-3.94549

-3.9373

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

-3.94356

-3.94277

icsd-280872-[Ta(tP30)]

-3.9396

-3.93821

icsd-108326-[Cr3Si]

-3.9121

-3.90832

icsd-26463-[S12]

-3.88398

-3.88523

icsd-165725-[Co(tP28)]

-3.87841

-3.87666

icsd-37090-[S6]

-3.87589

-3.86761

icsd-28540-[H2]

-3.8533

-3.85283

icsd-42679-[Sb(mP4)]

-3.80888

-3.80748

icsd-189436-[B(tP50)]

-3.79415

-3.79379

icsd-109018-[Cs(HP)]

-3.73213

-3.72863

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

-3.71671

-3.71507

icsd-162242-[Ca(III)]

-3.71671

-3.71484

icsd-653719-[Bi]

-3.716

-3.71452

icsd-236662-[Sn]

-3.71209

-3.71068

icsd-56503-[GaSb]

-3.71207

-3.71073

icsd-188336-[(Ca8)xCa2]

-3.61358

-3.61414

icsd-62747-[B(hR12)]

-3.61249

-3.61202

icsd-43211-[Po(alpha)]

-3.37253

-3.37084

icsd-181082-[C(P1)]

-3.37253

-3.37084

icsd-616526-[As]

-3.37253

-3.37109

icsd-653045-[Se(gamma)]

-3.3725

-3.37108

icsd-109027-[Sr(HP)]

-3.37245

-3.37177

icsd-88815-[Graphite(oS16)]

-3.28105

-3.28568

icsd-88820-[Si(HP)]

-2.97248

-2.9732

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

-2.95285

-2.98646

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

-2.18871

-2.18872

icsd-185973-[C3N2]

-1.98434

-1.9807

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.1491

4.1656

4.1656

3.7546

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

130.8693

6.204

6.204

3.4001

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.1492

4.1656

4.1656

3.7546

90.0

90.0

90.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

128.8061

3.59

3.59

11.5405

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

343.1627

7.0011

7.0011

7.0011

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

34.4952

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

128.6009

5.0476

5.0476

5.0476

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.4957

4.0309

4.0309

4.0309

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

65.2401

3.6453

3.6453

5.6692

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

16.8

66.1

30.1

0.0

0.0

0.0

66.1

16.8

30.1

0.0

0.0

0.0

30.1

30.1

46.7

0.0

0.0

0.0

0.0

0.0

0.0

22.0

0.0

0.0

0.0

0.0

0.0

0.0

22.0

0.0

0.0

0.0

0.0

0.0

0.0

27.1
Elastic constants [Sn]

1

2

3

4

5

6

76.8

0.0

15.0

0.0

0.0

0.0

0.0

76.8

15.0

0.0

0.0

0.0

15.0

15.0

88.3

0.0

0.0

0.0

0.0

0.0

0.0

0.7

0.0

0.0

0.0

0.0

0.0

0.0

0.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

69.1

13.8

30.1

0.0

0.0

0.0

13.8

69.1

30.1

0.0

0.0

0.0

30.1

30.1

46.7

0.0

0.0

0.0

0.0

0.0

0.0

22.0

0.0

0.0

0.0

0.0

0.0

0.0

22.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [La]

1

2

3

4

5

6

76.6

22.5

19.2

0.0

0.0

0.0

22.5

76.6

19.2

0.0

0.0

0.0

19.2

19.2

86.6

0.0

0.0

0.0

0.0

0.0

0.0

23.4

0.0

0.0

0.0

0.0

0.0

0.0

23.3

0.0

0.0

0.0

0.0

0.0

0.0

27.2
Elastic constants [diamond]

1

2

3

4

5

6

0.0

26.0

26.0

0.0

0.0

0.0

26.0

0.0

26.0

0.0

0.0

0.0

26.0

26.0

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

0.0
Elastic constants [sc]

1

2

3

4

5

6

44.3

22.3

22.3

0.0

0.0

0.0

22.3

44.3

22.3

0.0

0.0

0.0

22.3

22.3

44.3

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

55.3

29.7

29.7

0.0

0.0

0.0

29.7

55.3

29.7

0.0

0.0

0.0

29.7

29.7

55.3

0.0

0.0

0.0

0.0

0.0

0.0

32.0

0.0

0.0

0.0

0.0

0.0

0.0

32.0

0.0

0.0

0.0

0.0

0.0

0.0

32.0
Elastic constants [bcc]

1

2

3

4

5

6

24.3

46.2

46.2

0.0

0.0

0.0

46.2

24.3

46.2

0.0

0.0

0.0

46.2

46.2

24.3

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 [hcp]

1

2

3

4

5

6

77.6

21.3

21.1

0.0

0.0

0.0

21.3

77.6

21.1

0.0

0.0

0.0

21.1

21.1

81.1

0.0

0.0

0.0

0.0

0.0

0.0

23.3

0.0

0.0

0.0

0.0

0.0

0.0

23.3

0.0

0.0

0.0

0.0

0.0

0.0

27.7