polymlp-00188 (Sn-2024-06-05)

Energy distribution

../../../../_images/distribution2730.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred555.png

Equation of state

../../../../_images/polymlp_eos555.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep555.png

Phonon density of states

../../../../_images/polymlp_phonon_dos555.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

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

-3.19092

-3.1909

icsd-31829-[Graphite(3R)]

-3.19091

-3.19079

icsd-167204-[Ge(hP8)]

-3.18068

-3.18246

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

-3.17395

-3.17459

icsd-245950-[Ge(cF136)]

-3.16742

-3.16732

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

-3.15234

-3.15322

icsd-162256-[Ga]

-3.15204

-3.15048

icsd-31692-[Pu(mP16)]

-3.15196

-3.15205

icsd-236662-[Sn]

-3.15175

-3.15043

icsd-56503-[GaSb]

-3.15175

-3.15043

icsd-653381-[U]

-3.15041

-3.15006

icsd-105489-[FeB]

-3.13755

-3.13795

icsd-189786-[Si(oS16)]

-3.13732

-3.13718

icsd-52412-[Sc]

-3.13724

-3.13661

icsd-236858-[O8]

-3.13431

-3.1382

icsd-52914-[ccp-Cu]

-3.1335

-3.12895

icsd-246446-[Bi(III)]

-3.1334

-3.1355

icsd-248500-[O2(mS4)]

-3.13339

-3.13503

icsd-43216-[Sn(tI2)]

-3.13338

-3.13553

icsd-57192-[Cs(tP8)]

-3.13323

-3.13255

icsd-648333-[Pa]

-3.13313

-3.1331

icsd-108682-[Pr(hP6)]

-3.13312

-3.13351

icsd-104296-[Hg(LT)]

-3.13312

-3.13368

icsd-168172-[I(Immm)]

-3.13305

-3.13455

icsd-639810-[In]

-3.13303

-3.13455

icsd-652876-[hcp-Mg]

-3.13296

-3.13751

icsd-15535-[O2(hR2)]

-3.13287

-3.1386

icsd-97742-[Sb2Te3]

-3.13283

-3.13143

icsd-189460-[MnP]

-3.13249

-3.13197

icsd-194468-[I2]

-3.13243

-3.13197

icsd-157920-[IrV]

-3.13223

-3.13317

icsd-652633-[Sm]

-3.13173

-3.13323

icsd-161381-[K(HP)]

-3.13

-3.13574

icsd-52916-[La]

-3.12991

-3.13572

icsd-27249-[CO]

-3.12883

-3.12389

icsd-26482-[N2(cP8)]

-3.12777

-3.123

icsd-182732-[BN(P1)]

-3.12411

-3.12354

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

-3.1235

-3.12361

icsd-248474-[Pu(oF8)]

-3.12325

-3.12474

icsd-56897-[SmNiSb]

-3.12206

-3.12477

icsd-187431-[CaHg2]

-3.12195

-3.12488

icsd-109012-[Li(cI16)]

-3.12176

-3.12155

icsd-76156-[bcc-W]

-3.12159

-3.11864

icsd-656457-[Po(hR1)]

-3.12155

-3.12435

icsd-43211-[Po(alpha)]

-3.11713

-3.116

icsd-181082-[C(P1)]

-3.11713

-3.116

icsd-162242-[Ca(III)]

-3.11712

-3.11758

icsd-109027-[Sr(HP)]

-3.1171

-3.11598

icsd-616526-[As]

-3.11681

-3.11839

icsd-24892-[N2]

-3.11574

-3.11386

icsd-653045-[Se(gamma)]

-3.1157

-3.11832

icsd-609832-[P(black)]

-3.11557

-3.11255

icsd-188336-[(Ca8)xCa2]

-3.11556

-3.11268

icsd-653719-[Bi]

-3.11238

-3.10976

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

-3.11034

-3.11184

icsd-245956-[Ge]

-3.10988

-3.11377

icsd-88820-[Si(HP)]

-3.10809

-3.10596

icsd-31170-[C(P63mc)]

-3.10642

-3.1043

icsd-182587-[Nickeline-NiAs]

-3.10642

-3.10429

icsd-173517-[Ge(HP)]

-3.10466

-3.1267

icsd-109018-[Cs(HP)]

-3.10393

-3.1052

icsd-37090-[S6]

-3.1026

-3.10743

icsd-280872-[Ta(tP30)]

-3.10254

-3.10628

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

-3.10253

-3.10632

icsd-653797-[Pu(mS34)]

-3.10229

-3.10511

icsd-642937-[Mn(cP20)]

-3.09879

-3.09444

icsd-165132-[B28]

-3.09734

-3.10203

icsd-26463-[S12]

-3.09577

-3.09756

icsd-30606-[Se(beta)]

-3.09457

-3.09958

icsd-42679-[Sb(mP4)]

-3.09409

-3.09735

icsd-76041-[U(beta)]

-3.093

-3.09523

icsd-52501-[Te(mP4)]

-3.08976

-3.09093

icsd-43251-[S8(Fddd)]

-3.08819

-3.08892

icsd-165725-[Co(tP28)]

-3.08807

-3.08682

icsd-43539-[Ga(Cmcm)]

-3.08638

-3.08736

icsd-2091-[Se3S5]

-3.08627

-3.08807

icsd-644520-[N2(epsilon)]

-3.07359

-3.07312

icsd-108326-[Cr3Si]

-3.07343

-3.06935

icsd-189436-[B(tP50)]

-3.02962

-3.02976

icsd-62747-[B(hR12)]

-3.0098

-3.01063

icsd-88815-[Graphite(oS16)]

-2.98387

-2.98844

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

-2.98043

-2.97969

icsd-185973-[C3N2]

-2.9158

-2.91648

icsd-193439-[Graphite(2H)]

-2.89626

-2.89371

icsd-28540-[H2]

-2.66989

-2.66689

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

111.6616

4.8154

4.8154

4.8154

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.1502

3.8064

3.8064

3.8064

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.2629

3.382

3.382

5.5789

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.3975

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

294.2807

6.6515

6.6515

6.6515

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

28.3437

3.2638

3.2638

3.0725

90.0

90.0

120.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

111.6616

4.8154

4.8154

4.8154

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

113.4329

5.9359

5.9359

3.2193

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.3915

4.0154

4.0154

3.4354

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

311.689

8.1399

8.1399

4.7042

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

48.9

46.5

46.5

0.0

0.0

0.0

46.5

48.9

46.5

0.0

0.0

0.0

46.5

46.5

48.9

0.0

0.0

0.0

0.0

0.0

0.0

16.1

0.0

0.0

0.0

0.0

0.0

0.0

16.1

0.0

0.0

0.0

0.0

0.0

0.0

16.1
Elastic constants [bcc]

1

2

3

4

5

6

35.8

53.8

53.8

0.0

0.0

0.0

53.8

35.8

53.8

0.0

0.0

0.0

53.8

53.8

35.8

0.0

0.0

0.0

0.0

0.0

0.0

16.8

0.0

0.0

0.0

0.0

0.0

0.0

16.8

0.0

0.0

0.0

0.0

0.0

0.0

16.8
Elastic constants [hcp]

1

2

3

4

5

6

59.4

41.9

37.3

0.0

0.0

0.0

41.9

59.4

37.3

0.0

0.0

0.0

37.3

37.3

76.8

0.0

0.0

0.0

0.0

0.0

0.0

8.8

0.0

0.0

0.0

0.0

0.0

0.0

8.6

0.0

0.0

0.0

0.0

0.0

0.0

8.9
Elastic constants [sc]

1

2

3

4

5

6

104.6

20.7

20.7

0.0

0.0

0.0

20.7

104.6

20.7

0.0

0.0

0.0

20.7

20.7

104.6

0.0

0.0

0.0

0.0

0.0

0.0

3.5

0.0

0.0

0.0

0.0

0.0

0.0

3.5

0.0

0.0

0.0

0.0

0.0

0.0

3.5
Elastic constants [diamond]

1

2

3

4

5

6

48.5

29.1

29.1

0.0

0.0

0.0

29.1

48.5

29.1

0.0

0.0

0.0

29.1

29.1

48.5

0.0

0.0

0.0

0.0

0.0

0.0

42.7

0.0

0.0

0.0

0.0

0.0

0.0

42.7

0.0

0.0

0.0

0.0

0.0

0.0

42.7
Elastic constants [Ga]

1

2

3

4

5

6

117.1

4.3

4.3

0.0

0.0

0.0

4.3

79.0

51.6

0.0

0.0

0.0

4.3

51.6

79.0

0.0

0.0

0.0

0.0

0.0

0.0

13.7

0.0

0.0

0.0

0.0

0.0

0.0

16.1

0.0

0.0

0.0

0.0

0.0

0.0

16.2
Elastic constants [In]

1

2

3

4

5

6

63.9

31.6

46.5

0.0

0.0

0.0

31.6

63.9

46.5

0.0

0.0

0.0

46.5

46.5

48.9

0.0

0.0

0.0

0.0

0.0

0.0

16.2

0.0

0.0

0.0

0.0

0.0

0.0

16.2

0.0

0.0

0.0

0.0

0.0

0.0

1.4
Elastic constants [Sn]

1

2

3

4

5

6

111.6

3.6

27.0

0.0

0.0

0.0

3.6

111.6

27.0

0.0

0.0

0.0

27.0

27.0

83.2

0.0

0.0

0.0

0.0

0.0

0.0

15.8

0.0

0.0

0.0

0.0

0.0

0.0

15.8

0.0

0.0

0.0

0.0

0.0

0.0

15.7
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

55.2

43.5

38.9

0.0

0.0

0.0

43.5

55.2

38.9

0.0

0.0

0.0

38.9

38.9

64.3

0.0

0.0

0.0

0.0

0.0

0.0

13.1

0.0

0.0

0.0

0.0

0.0

0.0

13.1

0.0

0.0

0.0

0.0

0.0

0.0

28.4
Elastic constants [Si(I4mmm)]

1

2

3

4

5

6

95.3

14.9

11.8

0.0

0.0

0.0

14.9

95.3

11.8

0.0

0.0

0.0

11.8

11.8

76.9

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

14.4