polymlp-00223 (Sn-2024-06-05)

Energy distribution

../../../../_images/distribution2731.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred556.png

Equation of state

../../../../_images/polymlp_eos556.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep556.png

Phonon density of states

../../../../_images/polymlp_phonon_dos556.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

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

-3.19077

-3.1909

icsd-31829-[Graphite(3R)]

-3.19076

-3.19079

icsd-167204-[Ge(hP8)]

-3.1817

-3.18246

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

-3.17426

-3.17459

icsd-245950-[Ge(cF136)]

-3.16725

-3.16732

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

-3.15245

-3.15322

icsd-162256-[Ga]

-3.15213

-3.15048

icsd-31692-[Pu(mP16)]

-3.15204

-3.15205

icsd-236662-[Sn]

-3.15168

-3.15043

icsd-56503-[GaSb]

-3.15167

-3.15043

icsd-653381-[U]

-3.15031

-3.15006

icsd-105489-[FeB]

-3.13812

-3.13795

icsd-52412-[Sc]

-3.13805

-3.13661

icsd-189786-[Si(oS16)]

-3.13763

-3.13718

icsd-652876-[hcp-Mg]

-3.13504

-3.13751

icsd-236858-[O8]

-3.1347

-3.1382

icsd-52914-[ccp-Cu]

-3.13354

-3.12895

icsd-248500-[O2(mS4)]

-3.13348

-3.13503

icsd-104296-[Hg(LT)]

-3.13334

-3.13368

icsd-108682-[Pr(hP6)]

-3.13331

-3.13351

icsd-57192-[Cs(tP8)]

-3.1333

-3.13255

icsd-15535-[O2(hR2)]

-3.13318

-3.1386

icsd-246446-[Bi(III)]

-3.13313

-3.1355

icsd-43216-[Sn(tI2)]

-3.13312

-3.13553

icsd-652633-[Sm]

-3.13304

-3.13323

icsd-168172-[I(Immm)]

-3.13297

-3.13455

icsd-639810-[In]

-3.13295

-3.13455

icsd-648333-[Pa]

-3.13289

-3.1331

icsd-189460-[MnP]

-3.13271

-3.13197

icsd-97742-[Sb2Te3]

-3.13266

-3.13143

icsd-194468-[I2]

-3.13266

-3.13197

icsd-157920-[IrV]

-3.13248

-3.13317

icsd-161381-[K(HP)]

-3.12995

-3.13574

icsd-52916-[La]

-3.12988

-3.13572

icsd-27249-[CO]

-3.12882

-3.12389

icsd-26482-[N2(cP8)]

-3.12774

-3.123

icsd-182732-[BN(P1)]

-3.12387

-3.12354

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

-3.1236

-3.12361

icsd-173517-[Ge(HP)]

-3.12351

-3.1267

icsd-248474-[Pu(oF8)]

-3.12348

-3.12474

icsd-56897-[SmNiSb]

-3.12256

-3.12477

icsd-187431-[CaHg2]

-3.12247

-3.12488

icsd-109012-[Li(cI16)]

-3.12178

-3.12155

icsd-76156-[bcc-W]

-3.12161

-3.11864

icsd-656457-[Po(hR1)]

-3.12158

-3.12435

icsd-43211-[Po(alpha)]

-3.11723

-3.116

icsd-181082-[C(P1)]

-3.11723

-3.116

icsd-162242-[Ca(III)]

-3.11722

-3.11758

icsd-109027-[Sr(HP)]

-3.1172

-3.11598

icsd-616526-[As]

-3.11697

-3.11839

icsd-653045-[Se(gamma)]

-3.11623

-3.11832

icsd-24892-[N2]

-3.11583

-3.11386

icsd-188336-[(Ca8)xCa2]

-3.11548

-3.11268

icsd-609832-[P(black)]

-3.11548

-3.11255

icsd-245956-[Ge]

-3.11299

-3.11377

icsd-653719-[Bi]

-3.11153

-3.10976

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

-3.11083

-3.11184

icsd-37090-[S6]

-3.1066

-3.10743

icsd-31170-[C(P63mc)]

-3.10622

-3.1043

icsd-182587-[Nickeline-NiAs]

-3.10621

-3.10429

icsd-88820-[Si(HP)]

-3.10533

-3.10596

icsd-109018-[Cs(HP)]

-3.1049

-3.1052

icsd-280872-[Ta(tP30)]

-3.10422

-3.10628

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

-3.10422

-3.10632

icsd-653797-[Pu(mS34)]

-3.10359

-3.10511

icsd-165132-[B28]

-3.1015

-3.10203

icsd-30606-[Se(beta)]

-3.09752

-3.09958

icsd-26463-[S12]

-3.09695

-3.09756

icsd-42679-[Sb(mP4)]

-3.09667

-3.09735

icsd-642937-[Mn(cP20)]

-3.09574

-3.09444

icsd-76041-[U(beta)]

-3.09503

-3.09523

icsd-52501-[Te(mP4)]

-3.08995

-3.09093

icsd-43251-[S8(Fddd)]

-3.08847

-3.08892

icsd-2091-[Se3S5]

-3.08801

-3.08807

icsd-43539-[Ga(Cmcm)]

-3.08628

-3.08736

icsd-165725-[Co(tP28)]

-3.08552

-3.08682

icsd-644520-[N2(epsilon)]

-3.07349

-3.07312

icsd-108326-[Cr3Si]

-3.07347

-3.06935

icsd-189436-[B(tP50)]

-3.02949

-3.02976

icsd-62747-[B(hR12)]

-3.0099

-3.01063

icsd-88815-[Graphite(oS16)]

-2.98642

-2.98844

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

-2.98015

-2.97969

icsd-185973-[C3N2]

-2.91572

-2.91648

icsd-193439-[Graphite(2H)]

-2.89665

-2.89371

icsd-28540-[H2]

-2.66994

-2.66689

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

111.6364

4.8151

4.8151

4.8151

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.1652

3.8068

3.8068

3.8068

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.2738

3.3754

3.3754

5.6019

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.3962

3.0862

3.0862

3.0862

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

294.3551

6.6521

6.6521

6.6521

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

28.3401

3.2634

3.2634

3.0729

90.0

90.0

120.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

111.6364

4.8151

4.8151

4.8151

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

113.4131

5.9387

5.9387

3.2157

90.0

90.0

90.0
Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.399

4.0169

4.0169

3.4334

90.0

90.0

90.0
Lattice constants [Si(I4mmm)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

311.5078

8.138

8.138

4.7036

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

50.4

49.0

49.0

0.0

0.0

0.0

49.0

50.4

49.0

0.0

0.0

0.0

49.0

49.0

50.4

0.0

0.0

0.0

0.0

0.0

0.0

12.1

0.0

0.0

0.0

0.0

0.0

0.0

12.1

0.0

0.0

0.0

0.0

0.0

0.0

12.1
Elastic constants [bcc]

1

2

3

4

5

6

26.9

54.3

54.3

0.0

0.0

0.0

54.3

26.9

54.3

0.0

0.0

0.0

54.3

54.3

26.9

0.0

0.0

0.0

0.0

0.0

0.0

14.5

0.0

0.0

0.0

0.0

0.0

0.0

14.5

0.0

0.0

0.0

0.0

0.0

0.0

14.5
Elastic constants [hcp]

1

2

3

4

5

6

67.2

41.1

38.5

0.0

0.0

0.0

41.1

67.2

38.5

0.0

0.0

0.0

38.5

38.5

60.2

0.0

0.0

0.0

0.0

0.0

0.0

7.8

0.0

0.0

0.0

0.0

0.0

0.0

7.7

0.0

0.0

0.0

0.0

0.0

0.0

12.5
Elastic constants [sc]

1

2

3

4

5

6

107.0

19.0

19.0

0.0

0.0

0.0

19.0

107.0

19.0

0.0

0.0

0.0

19.0

19.0

107.0

0.0

0.0

0.0

0.0

0.0

0.0

3.9

0.0

0.0

0.0

0.0

0.0

0.0

3.9

0.0

0.0

0.0

0.0

0.0

0.0

3.9
Elastic constants [diamond]

1

2

3

4

5

6

58.4

28.2

28.2

0.0

0.0

0.0

28.2

58.4

28.2

0.0

0.0

0.0

28.2

28.2

58.4

0.0

0.0

0.0

0.0

0.0

0.0

43.4

0.0

0.0

0.0

0.0

0.0

0.0

43.4

0.0

0.0

0.0

0.0

0.0

0.0

43.4
Elastic constants [Ga]

1

2

3

4

5

6

127.5

6.6

6.6

0.0

0.0

0.0

6.6

79.8

52.8

0.0

0.0

0.0

6.6

52.8

79.8

0.0

0.0

0.0

0.0

0.0

0.0

14.5

0.0

0.0

0.0

0.0

0.0

0.0

17.3

0.0

0.0

0.0

0.0

0.0

0.0

17.4
Elastic constants [In]

1

2

3

4

5

6

60.3

39.0

49.0

0.0

0.0

0.0

39.0

60.3

49.0

0.0

0.0

0.0

49.0

49.0

50.4

0.0

0.0

0.0

0.0

0.0

0.0

13.6

0.0

0.0

0.0

0.0

0.0

0.0

13.6

0.0

0.0

0.0

0.0

0.0

0.0

1.4
Elastic constants [Sn]

1

2

3

4

5

6

108.6

1.0

27.4

0.0

0.0

0.0

1.0

108.6

27.4

0.0

0.0

0.0

27.4

27.4

76.8

0.0

0.0

0.0

0.0

0.0

0.0

18.7

0.0

0.0

0.0

0.0

0.0

0.0

18.7

0.0

0.0

0.0

0.0

0.0

0.0

16.2
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

49.4

40.3

41.3

0.0

0.0

0.0

40.3

49.4

41.3

0.0

0.0

0.0

41.3

41.3

66.7

0.0

0.0

0.0

0.0

0.0

0.0

12.1

0.0

0.0

0.0

0.0

0.0

0.0

12.1

0.0

0.0

0.0

0.0

0.0

0.0

27.3
Elastic constants [Si(I4mmm)]

1

2

3

4

5

6

89.1

0.0

13.2

0.0

0.0

0.0

0.0

89.1

13.2

0.0

0.0

0.0

13.2

13.2

84.9

0.0

0.0

0.0

0.0

0.0

0.0

25.6

0.0

0.0

0.0

0.0

0.0

0.0

25.6

0.0

0.0

0.0

0.0

0.0

0.0

15.0