polymlp-00166 (Sn-2024-06-05)

Energy distribution

../../../../_images/distribution2729.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred554.png

Equation of state

../../../../_images/polymlp_eos554.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep554.png

Phonon density of states

../../../../_images/polymlp_phonon_dos554.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

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

-3.19074

-3.1909

icsd-31829-[Graphite(3R)]

-3.19073

-3.19079

icsd-167204-[Ge(hP8)]

-3.18185

-3.18246

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

-3.17443

-3.17459

icsd-245950-[Ge(cF136)]

-3.16726

-3.16732

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

-3.15242

-3.15322

icsd-31692-[Pu(mP16)]

-3.15211

-3.15205

icsd-162256-[Ga]

-3.1521

-3.15048

icsd-236662-[Sn]

-3.15165

-3.15043

icsd-56503-[GaSb]

-3.15165

-3.15043

icsd-653381-[U]

-3.15078

-3.15006

icsd-105489-[FeB]

-3.13811

-3.13795

icsd-52412-[Sc]

-3.13795

-3.13661

icsd-189786-[Si(oS16)]

-3.13723

-3.13718

icsd-236858-[O8]

-3.13522

-3.1382

icsd-652876-[hcp-Mg]

-3.1346

-3.13751

icsd-52914-[ccp-Cu]

-3.13354

-3.12895

icsd-248500-[O2(mS4)]

-3.13346

-3.13503

icsd-104296-[Hg(LT)]

-3.1333

-3.13368

icsd-108682-[Pr(hP6)]

-3.13329

-3.13351

icsd-57192-[Cs(tP8)]

-3.13324

-3.13255

icsd-246446-[Bi(III)]

-3.13318

-3.1355

icsd-43216-[Sn(tI2)]

-3.13317

-3.13553

icsd-652633-[Sm]

-3.13314

-3.13323

icsd-15535-[O2(hR2)]

-3.13313

-3.1386

icsd-168172-[I(Immm)]

-3.13299

-3.13455

icsd-639810-[In]

-3.13297

-3.13455

icsd-648333-[Pa]

-3.13296

-3.1331

icsd-97742-[Sb2Te3]

-3.13271

-3.13143

icsd-189460-[MnP]

-3.13261

-3.13197

icsd-194468-[I2]

-3.13256

-3.13197

icsd-157920-[IrV]

-3.13253

-3.13317

icsd-161381-[K(HP)]

-3.12989

-3.13574

icsd-52916-[La]

-3.12981

-3.13572

icsd-27249-[CO]

-3.12889

-3.12389

icsd-26482-[N2(cP8)]

-3.12769

-3.123

icsd-173517-[Ge(HP)]

-3.12478

-3.1267

icsd-182732-[BN(P1)]

-3.12383

-3.12354

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

-3.12364

-3.12361

icsd-248474-[Pu(oF8)]

-3.12343

-3.12474

icsd-56897-[SmNiSb]

-3.12245

-3.12477

icsd-187431-[CaHg2]

-3.12238

-3.12488

icsd-109012-[Li(cI16)]

-3.12176

-3.12155

icsd-76156-[bcc-W]

-3.12156

-3.11864

icsd-656457-[Po(hR1)]

-3.12152

-3.12435

icsd-43211-[Po(alpha)]

-3.11712

-3.116

icsd-181082-[C(P1)]

-3.11712

-3.116

icsd-162242-[Ca(III)]

-3.11711

-3.11758

icsd-109027-[Sr(HP)]

-3.11709

-3.11598

icsd-616526-[As]

-3.11689

-3.11839

icsd-653045-[Se(gamma)]

-3.11619

-3.11832

icsd-24892-[N2]

-3.11576

-3.11386

icsd-188336-[(Ca8)xCa2]

-3.11549

-3.11268

icsd-609832-[P(black)]

-3.11547

-3.11255

icsd-245956-[Ge]

-3.1138

-3.11377

icsd-653719-[Bi]

-3.11095

-3.10976

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

-3.11088

-3.11184

icsd-37090-[S6]

-3.10663

-3.10743

icsd-31170-[C(P63mc)]

-3.10622

-3.1043

icsd-182587-[Nickeline-NiAs]

-3.10622

-3.10429

icsd-109018-[Cs(HP)]

-3.10518

-3.1052

icsd-88820-[Si(HP)]

-3.10518

-3.10596

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

-3.10424

-3.10632

icsd-280872-[Ta(tP30)]

-3.10424

-3.10628

icsd-653797-[Pu(mS34)]

-3.10381

-3.10511

icsd-165132-[B28]

-3.10184

-3.10203

icsd-30606-[Se(beta)]

-3.09844

-3.09958

icsd-42679-[Sb(mP4)]

-3.09727

-3.09735

icsd-26463-[S12]

-3.09679

-3.09756

icsd-642937-[Mn(cP20)]

-3.09555

-3.09444

icsd-76041-[U(beta)]

-3.09502

-3.09523

icsd-52501-[Te(mP4)]

-3.09007

-3.09093

icsd-43251-[S8(Fddd)]

-3.08849

-3.08892

icsd-2091-[Se3S5]

-3.08755

-3.08807

icsd-43539-[Ga(Cmcm)]

-3.08613

-3.08736

icsd-165725-[Co(tP28)]

-3.08558

-3.08682

icsd-644520-[N2(epsilon)]

-3.07354

-3.07312

icsd-108326-[Cr3Si]

-3.07343

-3.06935

icsd-189436-[B(tP50)]

-3.02935

-3.02976

icsd-62747-[B(hR12)]

-3.00981

-3.01063

icsd-88815-[Graphite(oS16)]

-2.98643

-2.98844

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

-2.98012

-2.97969

icsd-185973-[C3N2]

-2.91599

-2.91648

icsd-193439-[Graphite(2H)]

-2.8966

-2.89371

icsd-28540-[H2]

-2.66982

-2.66689

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

111.6728

4.8156

4.8156

4.8156

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.171

3.8069

3.8069

3.8069

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.2825

3.3755

3.3755

5.6025

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.3979

3.0863

3.0863

3.0863

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

294.348

6.652

6.652

6.652

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

28.3437

3.2636

3.2636

3.0728

90.0

90.0

120.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.8364

3.4051

3.4051

4.8156

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

113.3956

5.9382

5.9382

3.2158

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.3991

4.0173

4.0173

3.4327

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

311.4844

8.1373

8.1373

4.7041

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

49.3

47.1

47.1

0.0

0.0

0.0

47.1

49.3

47.1

0.0

0.0

0.0

47.1

47.1

49.3

0.0

0.0

0.0

0.0

0.0

0.0

11.5

0.0

0.0

0.0

0.0

0.0

0.0

11.5

0.0

0.0

0.0

0.0

0.0

0.0

11.5
Elastic constants [bcc]

1

2

3

4

5

6

31.3

52.6

52.6

0.0

0.0

0.0

52.6

31.3

52.6

0.0

0.0

0.0

52.6

52.6

31.3

0.0

0.0

0.0

0.0

0.0

0.0

15.3

0.0

0.0

0.0

0.0

0.0

0.0

15.3

0.0

0.0

0.0

0.0

0.0

0.0

15.3
Elastic constants [hcp]

1

2

3

4

5

6

62.7

41.6

37.8

0.0

0.0

0.0

41.6

62.7

37.8

0.0

0.0

0.0

37.8

37.8

62.6

0.0

0.0

0.0

0.0

0.0

0.0

6.7

0.0

0.0

0.0

0.0

0.0

0.0

6.5

0.0

0.0

0.0

0.0

0.0

0.0

10.7
Elastic constants [sc]

1

2

3

4

5

6

104.6

17.1

17.1

0.0

0.0

0.0

17.1

104.6

17.1

0.0

0.0

0.0

17.1

17.1

104.6

0.0

0.0

0.0

0.0

0.0

0.0

3.0

0.0

0.0

0.0

0.0

0.0

0.0

3.0

0.0

0.0

0.0

0.0

0.0

0.0

3.0
Elastic constants [diamond]

1

2

3

4

5

6

55.2

25.6

25.6

0.0

0.0

0.0

25.6

55.2

25.6

0.0

0.0

0.0

25.6

25.6

55.2

0.0

0.0

0.0

0.0

0.0

0.0

42.5

0.0

0.0

0.0

0.0

0.0

0.0

42.5

0.0

0.0

0.0

0.0

0.0

0.0

42.5
Elastic constants [Ga]

1

2

3

4

5

6

124.0

7.1

7.1

0.0

0.0

0.0

7.1

79.5

54.4

0.0

0.0

0.0

7.1

54.4

79.5

0.0

0.0

0.0

0.0

0.0

0.0

12.5

0.0

0.0

0.0

0.0

0.0

0.0

17.8

0.0

0.0

0.0

0.0

0.0

0.0

17.8
Elastic constants [In]

1

2

3

4

5

6

59.5

37.0

47.1

0.0

0.0

0.0

37.0

59.5

47.1

0.0

0.0

0.0

47.1

47.1

49.3

0.0

0.0

0.0

0.0

0.0

0.0

11.9

0.0

0.0

0.0

0.0

0.0

0.0

11.9

0.0

0.0

0.0

0.0

0.0

0.0

1.4
Elastic constants [Sn]

1

2

3

4

5

6

114.0

8.9

29.9

0.0

0.0

0.0

8.9

114.0

29.9

0.0

0.0

0.0

29.9

29.9

82.5

0.0

0.0

0.0

0.0

0.0

0.0

21.8

0.0

0.0

0.0

0.0

0.0

0.0

21.8

0.0

0.0

0.0

0.0

0.0

0.0

21.0
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

54.0

41.4

43.7

0.0

0.0

0.0

41.4

54.0

43.7

0.0

0.0

0.0

43.7

43.7

63.7

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

27.2
Elastic constants [Si(I4mmm)]

1

2

3

4

5

6

87.9

0.0

12.5

0.0

0.0

0.0

0.0

87.9

12.5

0.0

0.0

0.0

12.5

12.5

81.8

0.0

0.0

0.0

0.0

0.0

0.0

26.4

0.0

0.0

0.0

0.0

0.0

0.0

26.4

0.0

0.0

0.0

0.0

0.0

0.0

16.4