polymlp-00122 (In-2024-06-05)

Energy distribution

../../../../_images/distribution2476.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred301.png

Equation of state

../../../../_images/polymlp_eos301.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep301.png

Phonon density of states

../../../../_images/polymlp_phonon_dos301.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-104296-[Hg(LT)]

-2.33178

-2.33156

icsd-52914-[ccp-Cu]

-2.33178

-2.33187

icsd-653045-[Se(gamma)]

-2.3317

-2.33234

icsd-194468-[I2]

-2.33165

-2.33315

icsd-248500-[O2(mS4)]

-2.33157

-2.33125

icsd-57192-[Cs(tP8)]

-2.33153

-2.33341

icsd-189786-[Si(oS16)]

-2.3315

-2.33339

icsd-168172-[I(Immm)]

-2.33149

-2.33201

icsd-639810-[In]

-2.33144

-2.33202

icsd-108682-[Pr(hP6)]

-2.33144

-2.33133

icsd-157920-[IrV]

-2.3313

-2.32804

icsd-236858-[O8]

-2.3313

-2.33195

icsd-652633-[Sm]

-2.3284

-2.32619

icsd-31692-[Pu(mP16)]

-2.3264

-2.3275

icsd-652876-[hcp-Mg]

-2.32636

-2.32631

icsd-653381-[U]

-2.32607

-2.32418

icsd-30606-[Se(beta)]

-2.32601

-2.32601

icsd-189460-[MnP]

-2.32549

-2.32479

icsd-248474-[Pu(oF8)]

-2.32331

-2.32383

icsd-52412-[Sc]

-2.32177

-2.32204

icsd-246446-[Bi(III)]

-2.32168

-2.32567

icsd-109012-[Li(cI16)]

-2.32164

-2.32374

icsd-43216-[Sn(tI2)]

-2.32163

-2.32559

icsd-648333-[Pa]

-2.32161

-2.32556

icsd-105489-[FeB]

-2.3216

-2.32178

icsd-653719-[Bi]

-2.32156

-2.32189

icsd-76156-[bcc-W]

-2.32116

-2.31775

icsd-97742-[Sb2Te3]

-2.32093

-2.32157

icsd-644520-[N2(epsilon)]

-2.32093

-2.32332

icsd-656457-[Po(hR1)]

-2.3209

-2.32321

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

-2.31863

-2.31782

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

-2.31702

-2.32051

icsd-15535-[O2(hR2)]

-2.31262

-2.31332

icsd-24892-[N2]

-2.31199

-2.31412

icsd-42679-[Sb(mP4)]

-2.31188

-2.31564

icsd-43539-[Ga(Cmcm)]

-2.31153

-2.31445

icsd-187431-[CaHg2]

-2.31086

-2.31177

icsd-56897-[SmNiSb]

-2.31086

-2.31177

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

-2.3086

-2.30944

icsd-280872-[Ta(tP30)]

-2.30852

-2.30941

icsd-76041-[U(beta)]

-2.30835

-2.30911

icsd-642937-[Mn(cP20)]

-2.30581

-2.30753

icsd-653797-[Pu(mS34)]

-2.30465

-2.30549

icsd-27249-[CO]

-2.30249

-2.30215

icsd-108326-[Cr3Si]

-2.29895

-2.29512

icsd-165132-[B28]

-2.29439

-2.29427

icsd-609832-[P(black)]

-2.29026

-2.29076

icsd-165725-[Co(tP28)]

-2.29017

-2.28969

icsd-109018-[Cs(HP)]

-2.28802

-2.28797

icsd-37090-[S6]

-2.28374

-2.29025

icsd-2091-[Se3S5]

-2.28301

-2.28222

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

-2.27973

-2.27752

icsd-162256-[Ga]

-2.27961

-2.28051

icsd-236662-[Sn]

-2.26648

-2.26693

icsd-56503-[GaSb]

-2.26647

-2.26692

icsd-188336-[(Ca8)xCa2]

-2.25847

-2.25937

icsd-43251-[S8(Fddd)]

-2.25521

-2.25715

icsd-182587-[Nickeline-NiAs]

-2.24445

-2.2436

icsd-26482-[N2(cP8)]

-2.23297

-2.22967

icsd-52501-[Te(mP4)]

-2.23248

-2.23088

icsd-616526-[As]

-2.23221

-2.23239

icsd-181082-[C(P1)]

-2.2322

-2.22898

icsd-109027-[Sr(HP)]

-2.2322

-2.22897

icsd-43211-[Po(alpha)]

-2.23219

-2.22896

icsd-182732-[BN(P1)]

-2.23219

-2.22897

icsd-162242-[Ca(III)]

-2.23216

-2.23042

icsd-28540-[H2]

-2.23201

-2.23052

icsd-189436-[B(tP50)]

-2.20959

-2.21105

icsd-88815-[Graphite(oS16)]

-2.20459

-2.20836

icsd-26463-[S12]

-2.16726

-2.16984

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

-2.16299

-2.16247

icsd-31170-[C(P63mc)]

-2.14341

-2.14461

icsd-193439-[Graphite(2H)]

-2.14306

-2.14432

icsd-245956-[Ge]

-2.07698

-2.07672

icsd-88820-[Si(HP)]

-2.07666

-2.07796

icsd-173517-[Ge(HP)]

-2.03097

-2.0319

icsd-185973-[C3N2]

-1.99561

-1.99503

icsd-31829-[Graphite(3R)]

-1.98829

-1.98957

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

-1.98826

-1.98736

icsd-167204-[Ge(hP8)]

-1.9866

-1.98813

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

-1.98157

-1.98248

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

-1.9701

-1.9683

icsd-245950-[Ge(cF136)]

-1.94817

-1.94849

Lattice constants

Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

110.0541

4.7922

4.7922

4.7922

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.5498

3.8156

3.8156

3.8156

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.4543

3.3825

3.3825

5.5966

90.0

90.0

120.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

29.4816

3.0892

3.0892

3.0892

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

303.6297

6.7212

6.7212

6.7212

90.0

90.0

90.0
Lattice constants [Ga] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

28.4371

3.2609

3.2609

3.088

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

112.3125

3.1758

10.6496

3.3208

90.0

90.0

90.0
Lattice constants [In] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.0271

3.3886

3.3886

4.7922

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

115.3603

6.0358

6.0358

3.1665

90.0

90.0

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

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

55.598

3.9533

3.9533

3.5575

90.0

90.0

90.0

Elastic constants

Elastic constants [fcc]

1

2

3

4

5

6

34.9

33.2

33.2

0.0

0.0

0.0

33.2

34.9

33.2

0.0

0.0

0.0

33.2

33.2

34.9

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

9.8
Elastic constants [bcc]

1

2

3

4

5

6

35.3

38.2

38.2

0.0

0.0

0.0

38.2

35.3

38.2

0.0

0.0

0.0

38.2

38.2

35.3

0.0

0.0

0.0

0.0

0.0

0.0

9.6

0.0

0.0

0.0

0.0

0.0

0.0

9.6

0.0

0.0

0.0

0.0

0.0

0.0

9.6
Elastic constants [hcp]

1

2

3

4

5

6

45.9

35.2

30.5

0.0

0.0

0.0

35.2

45.9

30.5

0.0

0.0

0.0

30.5

30.5

48.8

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

5.4
Elastic constants [sc]

1

2

3

4

5

6

67.5

13.2

13.2

0.0

0.0

0.0

13.2

67.5

13.2

0.0

0.0

0.0

13.2

13.2

67.5

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

13.6

19.8

19.8

0.0

0.0

0.0

19.8

13.6

19.8

0.0

0.0

0.0

19.8

19.8

13.6

0.0

0.0

0.0

0.0

0.0

0.0

17.2

0.0

0.0

0.0

0.0

0.0

0.0

17.2

0.0

0.0

0.0

0.0

0.0

0.0

17.2
Elastic constants [Ga]

1

2

3

4

5

6

48.5

10.6

10.6

0.0

0.0

0.0

10.6

50.8

34.9

0.0

0.0

0.0

10.6

34.9

50.8

0.0

0.0

0.0

0.0

0.0

0.0

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

0.0
Elastic constants [Ga(Cmcm)]

1

2

3

4

5

6

57.4

22.3

19.2

0.0

0.0

0.0

22.3

41.0

34.9

0.0

0.0

0.0

19.2

34.9

50.2

0.0

0.0

0.0

0.0

0.0

0.0

8.9

0.0

0.0

0.0

0.0

0.0

0.0

1.3

0.0

0.0

0.0

0.0

0.0

0.0

3.8
Elastic constants [In]

1

2

3

4

5

6

43.8

24.4

33.2

0.0

0.0

0.0

24.4

43.8

33.2

0.0

0.0

0.0

33.2

33.2

34.9

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

9.8

0.0

0.0

0.0

0.0

0.0

0.0

0.9
Elastic constants [Sn]

1

2

3

4

5

6

57.3

10.9

19.2

0.0

0.0

0.0

10.9

57.3

19.2

0.0

0.0

0.0

19.2

19.2

53.1

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

32.3

41.5

36.5

0.0

0.0

0.0

41.5

32.3

36.5

0.0

0.0

0.0

36.5

36.5

41.1

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

13.1