polymlp-00019 (Sn-2024-06-05)

Energy distribution

../../../../_images/distribution2722.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred547.png

Equation of state

../../../../_images/polymlp_eos547.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep547.png

Phonon density of states

../../../../_images/polymlp_phonon_dos547.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

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

-3.19057

-3.1909

icsd-31829-[Graphite(3R)]

-3.19056

-3.19079

icsd-167204-[Ge(hP8)]

-3.18168

-3.18246

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

-3.17389

-3.17459

icsd-245950-[Ge(cF136)]

-3.16727

-3.16732

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

-3.1525

-3.15322

icsd-162256-[Ga]

-3.15217

-3.15048

icsd-31692-[Pu(mP16)]

-3.15197

-3.15205

icsd-236662-[Sn]

-3.15187

-3.15043

icsd-56503-[GaSb]

-3.15187

-3.15043

icsd-653381-[U]

-3.15028

-3.15006

icsd-105489-[FeB]

-3.1372

-3.13795

icsd-52412-[Sc]

-3.13681

-3.13661

icsd-189786-[Si(oS16)]

-3.13665

-3.13718

icsd-52914-[ccp-Cu]

-3.13346

-3.12895

icsd-248500-[O2(mS4)]

-3.13342

-3.13503

icsd-57192-[Cs(tP8)]

-3.13319

-3.13255

icsd-108682-[Pr(hP6)]

-3.13315

-3.13351

icsd-104296-[Hg(LT)]

-3.13314

-3.13368

icsd-168172-[I(Immm)]

-3.13301

-3.13455

icsd-639810-[In]

-3.133

-3.13455

icsd-189460-[MnP]

-3.13298

-3.13197

icsd-194468-[I2]

-3.13296

-3.13197

icsd-15535-[O2(hR2)]

-3.13292

-3.1386

icsd-246446-[Bi(III)]

-3.13269

-3.1355

icsd-43216-[Sn(tI2)]

-3.13269

-3.13553

icsd-157920-[IrV]

-3.13244

-3.13317

icsd-97742-[Sb2Te3]

-3.13235

-3.13143

icsd-648333-[Pa]

-3.13228

-3.1331

icsd-236858-[O8]

-3.1319

-3.1382

icsd-652876-[hcp-Mg]

-3.13077

-3.13751

icsd-161381-[K(HP)]

-3.13044

-3.13574

icsd-52916-[La]

-3.13037

-3.13572

icsd-652633-[Sm]

-3.13035

-3.13323

icsd-27249-[CO]

-3.12874

-3.12389

icsd-26482-[N2(cP8)]

-3.12705

-3.123

icsd-248474-[Pu(oF8)]

-3.12442

-3.12474

icsd-182732-[BN(P1)]

-3.12391

-3.12354

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

-3.12335

-3.12361

icsd-109012-[Li(cI16)]

-3.12284

-3.12155

icsd-76156-[bcc-W]

-3.12267

-3.11864

icsd-656457-[Po(hR1)]

-3.12263

-3.12435

icsd-56897-[SmNiSb]

-3.12247

-3.12477

icsd-187431-[CaHg2]

-3.1223

-3.12488

icsd-173517-[Ge(HP)]

-3.12003

-3.1267

icsd-43211-[Po(alpha)]

-3.11714

-3.116

icsd-181082-[C(P1)]

-3.11713

-3.116

icsd-162242-[Ca(III)]

-3.11712

-3.11758

icsd-109027-[Sr(HP)]

-3.11711

-3.11598

icsd-616526-[As]

-3.11676

-3.11839

icsd-245956-[Ge]

-3.11656

-3.11377

icsd-24892-[N2]

-3.11566

-3.11386

icsd-653045-[Se(gamma)]

-3.11556

-3.11832

icsd-609832-[P(black)]

-3.11533

-3.11255

icsd-188336-[(Ca8)xCa2]

-3.11528

-3.11268

icsd-653719-[Bi]

-3.11115

-3.10976

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

-3.11054

-3.11184

icsd-37090-[S6]

-3.10882

-3.10743

icsd-88820-[Si(HP)]

-3.10669

-3.10596

icsd-31170-[C(P63mc)]

-3.106

-3.1043

icsd-182587-[Nickeline-NiAs]

-3.106

-3.10429

icsd-109018-[Cs(HP)]

-3.105

-3.1052

icsd-280872-[Ta(tP30)]

-3.10334

-3.10628

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

-3.10332

-3.10632

icsd-653797-[Pu(mS34)]

-3.1009

-3.10511

icsd-165132-[B28]

-3.09883

-3.10203

icsd-642937-[Mn(cP20)]

-3.09721

-3.09444

icsd-26463-[S12]

-3.09592

-3.09756

icsd-30606-[Se(beta)]

-3.0955

-3.09958

icsd-42679-[Sb(mP4)]

-3.0951

-3.09735

icsd-76041-[U(beta)]

-3.0936

-3.09523

icsd-52501-[Te(mP4)]

-3.09065

-3.09093

icsd-43251-[S8(Fddd)]

-3.08832

-3.08892

icsd-43539-[Ga(Cmcm)]

-3.08747

-3.08736

icsd-2091-[Se3S5]

-3.08587

-3.08807

icsd-165725-[Co(tP28)]

-3.08494

-3.08682

icsd-644520-[N2(epsilon)]

-3.07423

-3.07312

icsd-108326-[Cr3Si]

-3.07404

-3.06935

icsd-189436-[B(tP50)]

-3.02965

-3.02976

icsd-62747-[B(hR12)]

-3.01018

-3.01063

icsd-88815-[Graphite(oS16)]

-2.98679

-2.98844

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

-2.97991

-2.97969

icsd-185973-[C3N2]

-2.91561

-2.91648

icsd-193439-[Graphite(2H)]

-2.89666

-2.89371

icsd-28540-[H2]

-2.66947

-2.66689

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

111.5884

4.8144

4.8144

4.8144

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.1788

3.8071

3.8071

3.8071

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

110.5464

3.3873

5.867

5.5625

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.4013

3.0864

3.0864

3.0864

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

294.4129

6.6525

6.6525

6.6525

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

28.3505

3.2641

3.2641

3.0726

90.0

90.0

120.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

111.5885

4.8144

4.8144

4.8144

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

113.4541

5.9374

5.9374

3.2183

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.3949

4.0202

4.0202

3.4275

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

311.302

8.1282

8.1282

4.7118

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

52.6

49.7

49.7

0.0

0.0

0.0

49.7

52.6

49.7

0.0

0.0

0.0

49.7

49.7

52.6

0.0

0.0

0.0

0.0

0.0

0.0

14.8

0.0

0.0

0.0

0.0

0.0

0.0

14.8

0.0

0.0

0.0

0.0

0.0

0.0

14.8
Elastic constants [bcc]

1

2

3

4

5

6

34.1

49.5

49.5

0.0

0.0

0.0

49.5

34.1

49.5

0.0

0.0

0.0

49.5

49.5

34.1

0.0

0.0

0.0

0.0

0.0

0.0

15.9

0.0

0.0

0.0

0.0

0.0

0.0

15.9

0.0

0.0

0.0

0.0

0.0

0.0

15.9
Elastic constants [hcp]

1

2

3

4

5

6

58.2

46.4

37.1

0.0

0.0

0.0

46.4

58.2

37.1

0.0

0.0

0.0

37.1

37.1

70.1

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

3.7

0.0

0.0

0.0

0.0

0.0

0.0

5.6
Elastic constants [sc]

1

2

3

4

5

6

102.6

16.7

16.7

0.0

0.0

0.0

16.7

102.6

16.7

0.0

0.0

0.0

16.7

16.7

102.6

0.0

0.0

0.0

0.0

0.0

0.0

4.3

0.0

0.0

0.0

0.0

0.0

0.0

4.3

0.0

0.0

0.0

0.0

0.0

0.0

4.3
Elastic constants [diamond]

1

2

3

4

5

6

50.7

28.7

28.7

0.0

0.0

0.0

28.7

50.7

28.7

0.0

0.0

0.0

28.7

28.7

50.7

0.0

0.0

0.0

0.0

0.0

0.0

37.4

0.0

0.0

0.0

0.0

0.0

0.0

37.4

0.0

0.0

0.0

0.0

0.0

0.0

37.4
Elastic constants [Ga]

1

2

3

4

5

6

118.5

6.4

6.4

0.0

0.0

0.0

6.4

84.9

55.7

0.0

0.0

0.0

6.4

55.7

84.9

0.0

0.0

0.0

0.0

0.0

0.0

14.7

0.0

0.0

0.0

0.0

0.0

0.0

9.9

0.0

0.0

0.0

0.0

0.0

0.0

9.9
Elastic constants [In]

1

2

3

4

5

6

66.3

36.0

49.7

0.0

0.0

0.0

36.0

66.3

49.7

0.0

0.0

0.0

49.7

49.7

52.6

0.0

0.0

0.0

0.0

0.0

0.0

15.1

0.0

0.0

0.0

0.0

0.0

0.0

15.1

0.0

0.0

0.0

0.0

0.0

0.0

1.2
Elastic constants [Sn]

1

2

3

4

5

6

111.6

8.6

31.5

0.0

0.0

0.0

8.6

111.6

31.5

0.0

0.0

0.0

31.5

31.5

92.5

0.0

0.0

0.0

0.0

0.0

0.0

15.0

0.0

0.0

0.0

0.0

0.0

0.0

15.0

0.0

0.0

0.0

0.0

0.0

0.0

12.2
Elastic constants [Sn(tI2)]

1

2

3

4

5

6

49.3

46.3

41.1

0.0

0.0

0.0

46.3

49.3

41.1

0.0

0.0

0.0

41.1

41.1

71.9

0.0

0.0

0.0

0.0

0.0

0.0

8.7

0.0

0.0

0.0

0.0

0.0

0.0

8.7

0.0

0.0

0.0

0.0

0.0

0.0

30.1
Elastic constants [Si(I4mmm)]

1

2

3

4

5

6

83.0

8.0

18.6

0.0

0.0

0.0

8.0

83.0

18.6

0.0

0.0

0.0

18.6

18.6

79.5

0.0

0.0

0.0

0.0

0.0

0.0

21.9

0.0

0.0

0.0

0.0

0.0

0.0

21.9

0.0

0.0

0.0

0.0

0.0

0.0

15.1