polymlp-00222 (In-2024-06-05)

Energy distribution

../../../../_images/distribution2481.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred306.png

Equation of state

../../../../_images/polymlp_eos306.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep306.png

Phonon density of states

../../../../_images/polymlp_phonon_dos306.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-168172-[I(Immm)]

-2.33169

-2.33201

icsd-639810-[In]

-2.33165

-2.33202

icsd-57192-[Cs(tP8)]

-2.33158

-2.33341

icsd-189786-[Si(oS16)]

-2.33153

-2.33339

icsd-194468-[I2]

-2.33152

-2.33315

icsd-52914-[ccp-Cu]

-2.33151

-2.33187

icsd-104296-[Hg(LT)]

-2.33151

-2.33156

icsd-248500-[O2(mS4)]

-2.33151

-2.33125

icsd-653045-[Se(gamma)]

-2.33142

-2.33234

icsd-157920-[IrV]

-2.33127

-2.32804

icsd-236858-[O8]

-2.33123

-2.33195

icsd-108682-[Pr(hP6)]

-2.33117

-2.33133

icsd-652633-[Sm]

-2.32766

-2.32619

icsd-30606-[Se(beta)]

-2.32632

-2.32601

icsd-652876-[hcp-Mg]

-2.32568

-2.32631

icsd-31692-[Pu(mP16)]

-2.32568

-2.3275

icsd-653381-[U]

-2.32521

-2.32418

icsd-189460-[MnP]

-2.32502

-2.32479

icsd-248474-[Pu(oF8)]

-2.32439

-2.32383

icsd-109012-[Li(cI16)]

-2.32327

-2.32374

icsd-52412-[Sc]

-2.32143

-2.32204

icsd-246446-[Bi(III)]

-2.32136

-2.32567

icsd-43216-[Sn(tI2)]

-2.32131

-2.32559

icsd-648333-[Pa]

-2.32129

-2.32556

icsd-105489-[FeB]

-2.32128

-2.32178

icsd-653719-[Bi]

-2.32121

-2.32189

icsd-76156-[bcc-W]

-2.32102

-2.31775

icsd-644520-[N2(epsilon)]

-2.32081

-2.32332

icsd-656457-[Po(hR1)]

-2.32078

-2.32321

icsd-97742-[Sb2Te3]

-2.32078

-2.32157

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

-2.31795

-2.32051

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

-2.3179

-2.31782

icsd-42679-[Sb(mP4)]

-2.31485

-2.31564

icsd-43539-[Ga(Cmcm)]

-2.31391

-2.31445

icsd-15535-[O2(hR2)]

-2.31276

-2.31332

icsd-24892-[N2]

-2.31238

-2.31412

icsd-187431-[CaHg2]

-2.31149

-2.31177

icsd-56897-[SmNiSb]

-2.31149

-2.31177

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

-2.3098

-2.30944

icsd-280872-[Ta(tP30)]

-2.30978

-2.30941

icsd-76041-[U(beta)]

-2.30942

-2.30911

icsd-642937-[Mn(cP20)]

-2.30848

-2.30753

icsd-653797-[Pu(mS34)]

-2.30458

-2.30549

icsd-27249-[CO]

-2.30138

-2.30215

icsd-108326-[Cr3Si]

-2.29737

-2.29512

icsd-165132-[B28]

-2.29472

-2.29427

icsd-609832-[P(black)]

-2.29011

-2.29076

icsd-165725-[Co(tP28)]

-2.28975

-2.28969

icsd-37090-[S6]

-2.28817

-2.29025

icsd-109018-[Cs(HP)]

-2.28772

-2.28797

icsd-2091-[Se3S5]

-2.28202

-2.28222

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

-2.27999

-2.27752

icsd-162256-[Ga]

-2.2799

-2.28051

icsd-56503-[GaSb]

-2.26435

-2.26692

icsd-236662-[Sn]

-2.26432

-2.26693

icsd-188336-[(Ca8)xCa2]

-2.25954

-2.25937

icsd-43251-[S8(Fddd)]

-2.25618

-2.25715

icsd-182587-[Nickeline-NiAs]

-2.24413

-2.2436

icsd-26482-[N2(cP8)]

-2.23278

-2.22967

icsd-52501-[Te(mP4)]

-2.23237

-2.23088

icsd-616526-[As]

-2.23214

-2.23239

icsd-109027-[Sr(HP)]

-2.23212

-2.22897

icsd-181082-[C(P1)]

-2.23212

-2.22898

icsd-43211-[Po(alpha)]

-2.23211

-2.22896

icsd-182732-[BN(P1)]

-2.23211

-2.22897

icsd-162242-[Ca(III)]

-2.23207

-2.23042

icsd-28540-[H2]

-2.2319

-2.23052

icsd-189436-[B(tP50)]

-2.21118

-2.21105

icsd-88815-[Graphite(oS16)]

-2.20599

-2.20836

icsd-26463-[S12]

-2.16989

-2.16984

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

-2.16227

-2.16247

icsd-31170-[C(P63mc)]

-2.14342

-2.14461

icsd-193439-[Graphite(2H)]

-2.1431

-2.14432

icsd-245956-[Ge]

-2.07718

-2.07672

icsd-88820-[Si(HP)]

-2.07674

-2.07796

icsd-173517-[Ge(HP)]

-2.03185

-2.0319

icsd-185973-[C3N2]

-1.99604

-1.99503

icsd-31829-[Graphite(3R)]

-1.98874

-1.98957

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

-1.9887

-1.98736

icsd-167204-[Ge(hP8)]

-1.98745

-1.98813

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

-1.98174

-1.98248

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

-1.96878

-1.9683

icsd-245950-[Ge(cF136)]

-1.94821

-1.94849

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

110.1927

4.7942

4.7942

4.7942

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5805

3.8163

3.8163

3.8163

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

111.0349

3.3911

5.8735

5.5747

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.5032

3.09

3.09

3.09

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

303.4658

6.72

6.72

6.72

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

28.4866

3.2591

3.2591

3.0968

90.0

90.0

120.0
Lattice constants [Ga(Cmcm)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

112.1439

3.1641

10.6411

3.3307

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.0369

3.3239

3.3239

4.9816

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

115.0872

6.0257

6.0257

3.1697

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5606

3.9472

3.9472

3.5661

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

33.5

35.0

35.0

0.0

0.0

0.0

35.0

33.5

35.0

0.0

0.0

0.0

35.0

35.0

33.5

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

7.4

0.0

0.0

0.0

0.0

0.0

0.0

7.4
Elastic constants [bcc]

1

2

3

4

5

6

35.0

36.0

36.0

0.0

0.0

0.0

36.0

35.0

36.0

0.0

0.0

0.0

36.0

36.0

35.0

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

8.7
Elastic constants [hcp]

1

2

3

4

5

6

41.8

33.5

27.1

0.0

0.0

0.0

33.5

41.8

27.1

0.0

0.0

0.0

27.1

27.1

49.5

0.0

0.0

0.0

0.0

0.0

0.0

2.3

0.0

0.0

0.0

0.0

0.0

0.0

2.3

0.0

0.0

0.0

0.0

0.0

0.0

4.2
Elastic constants [sc]

1

2

3

4

5

6

72.7

10.0

10.0

0.0

0.0

0.0

10.0

72.7

10.0

0.0

0.0

0.0

10.0

10.0

72.7

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 [diamond]

1

2

3

4

5

6

12.0

23.5

23.5

0.0

0.0

0.0

23.5

12.0

23.5

0.0

0.0

0.0

23.5

23.5

12.0

0.0

0.0

0.0

0.0

0.0

0.0

20.9

0.0

0.0

0.0

0.0

0.0

0.0

20.9

0.0

0.0

0.0

0.0

0.0

0.0

20.9
Elastic constants [Ga]

1

2

3

4

5

6

69.8

9.8

9.8

0.0

0.0

0.0

9.8

50.7

35.2

0.0

0.0

0.0

9.8

35.2

50.7

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

54.7

19.4

16.8

0.0

0.0

0.0

19.4

47.3

36.4

0.0

0.0

0.0

16.8

36.4

48.6

0.0

0.0

0.0

0.0

0.0

0.0

10.0

0.0

0.0

0.0

0.0

0.0

0.0

3.1

0.0

0.0

0.0

0.0

0.0

0.0

4.7
Elastic constants [In]

1

2

3

4

5

6

45.0

24.2

33.7

0.0

0.0

0.0

24.2

45.0

33.7

0.0

0.0

0.0

33.7

33.7

39.6

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

6.7

0.0

0.0

0.0

0.0

0.0

0.0

1.7
Elastic constants [Sn]

1

2

3

4

5

6

58.8

11.8

19.5

0.0

0.0

0.0

11.8

58.8

19.5

0.0

0.0

0.0

19.5

19.5

58.7

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 [Sn(tI2)]

1

2

3

4

5

6

33.0

36.5

32.6

0.0

0.0

0.0

36.5

33.0

32.6

0.0

0.0

0.0

32.6

32.6

36.7

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

7.7

0.0

0.0

0.0

0.0

0.0

0.0

12.7